# ECOSAR_data

Phytotoxin_number: T373
Phytotoxin_name: Tringularine
ECOSAR_class:
Aliphatic Amines (2), Vinyl/Allyl/Propargyl Alcohols-Unhindered (3), and Vinyl/Allyl/Propargyl Esters (1,4,5,6)


Phytotoxin_number: T821
Phytotoxin_name: Sorgoleone
ECOSAR_class:
Vinyl/Allyl/Propargyl Ethers (5), Quinones (1,2,6), and Vinyl/Allyl/Propargyl Alcohols-Unhindered (3,4)


Phytotoxin_number: T822
Phytotoxin_name: 5-Ethoxysorgoleone
ECOSAR_class:
Vinyl/Allyl/Propargyl Ethers (3), Quinones (1,6), and Vinyl/Allyl/Propargyl Alcohols-Unhindered (2,4,5)


Phytotoxin_number: T881
Phytotoxin_name: Aspidin BB
ECOSAR_class:
Vinyl/Allyl/Propargyl Ketones (2), Vinyl/Allyl/Propargyl Alcohols-Unhindered (3,4,5), and Phenols, Poly (1,6)


Phytotoxin_number: T915
Phytotoxin_name: Irisoquin
ECOSAR_class:
Vinyl/Allyl/Propargyl Ethers (4,5), Quinones (1,2), and Vinyl/Allyl/Propargyl Alcohols-Unhindered (3,6)


Phytotoxin_number: T1102
Phytotoxin_name: Hyrcanogenine
ECOSAR_class:
Vinyl/Allyl/Propargyl Alcohols-Unhindered (3), Vinyl/Allyl/Propargyl Aldehydes (1,4), and Vinyl/Allyl/Propargyl Esters (2,5,6)


Phytotoxin_number: T1221
Phytotoxin_name: Ingenol-3,20-dibenzoate
ECOSAR_class:
Vinyl/Allyl/Propargyl Alcohols-Unhindered (3), Ketone Alcohols (2), and Vinyl/Allyl/Propargyl Esters (1,4,5,6)


Phytotoxin_number: T1222
Phytotoxin_name: Ingenol-3-dodecanoate
ECOSAR_class:
Esters (6), Vinyl/Allyl/Propargyl Ketones (2,4), Ketone Alcohols (1,3), and Vinyl/Allyl/Propargyl Esters (5)


Phytotoxin_number: T1395
Phytotoxin_name: IVHD-Valtrate
ECOSAR_class:
Epoxides, Mono (4), Vinyl/Allyl/Propargyl Alcohols-Unhindered (3) and Vinyl/Allyl/Propargyl Esters (1,2,5,6)


Phytotoxin_number: T1450
Phytotoxin_name: Arctiopicrin
ECOSAR_class:
Acrylates (2,6), Vinyl/Allyl/Propargyl Alcohols-Unhindered (3), and Vinyl/Allyl/Propargyl Esters (1,4,5)


Phytotoxin_number: T1497
Phytotoxin_name: Heliangin
ECOSAR_class:
Acrylates (2,6), Epoxides, Mono (4), Vinyl/Allyl/Propargyl Alcohols-Unhindered (3), and Vinyl/Allyl/Propargyl Esters (1,5)


# Phytotoxin_toxic_plant_species_relationships

Phytotoxin_number: T539
Phytotoxin_name: Aconitine
Plant_number: P59
Composition: minor toxin
Latin_plant_name:
Aconitum variegatum L. s.l. (A. variegatum L. s.str., A. variegatum subsp. rostratum (DC.) Gayer and A. variegatum subsp. paniculatum (Arcang.) Negodi)


Phytotoxin_number: T539
Phytotoxin_name: Aconitine
Plant_number: P61
Composition: major toxin
Latin_plant_name:
Aconitum vulparia aggr. (A. altissimum Mill., A. lamarckii Rchb., A. penninum (Ser.) Gayer and A. x platanifolium Degen & Gayer)


Phytotoxin_number: T845
Phytotoxin_name: Bergapten
Plant_number: P612
Composition: major toxin
Latin_plant_name:
Heracleum sphondylium L. s.l. (H. sphondylium L. s.str., H. sphondylium subsp. alpinum (L.) Bonnier & Layens, H. sphondylium subsp. elegans (Crantz) Schuebl. & G. Martens and H. sphondylium  subsp. pyrenaicum (Lam.) Bonnier & Layens)


Phytotoxin_number: T777
Phytotoxin_name: Protohypericin
Plant_number: P293
Composition: toxin precursor
Latin_plant_name:
Hypericum maculatum Crantz s.l. (H. maculatum Crantz s.str. and H. maculatum subsp. obtusiusculum (Tourlet) Hayek)


Phytotoxin_number: T431
Phytotoxin_name: Lycopodine
Plant_number: P2
Composition: toxin in toxin mixture
Latin_plant_name:
Lycopodium clavatum L. s.l. (L. clavatum L. s.str. and L. clavatum subsp. Monostachyon (Grev. & Hook.) Selander)


Phytotoxin_number: T219
Phytotoxin_name: Alpinine
Plant_number: P127
Composition: toxin in toxin mixture
Latin_plant_name:
Papaver alpinum aggr. (P. aurantacum Loisel., P. ocidentale (Markgr.) H. E. Hess & Landolt and P. sendtneri Hayek)


Phytotoxin_number: T8
Phytotoxin_name: Ranunculin
Plant_number: P72
Composition: major precursor
Latin_plant_name:
Pulsatilla alpina (L.) Delarbre s.l. (P. alpina (L.) Delarbre s.str. and P. alpina subsp. apiifolia (Scop.) Nyman)


Phytotoxin_number: T8
Phytotoxin_name: Ranunculin
Plant_number: P112
Composition: major precursor
Latin_plant_name:
Ranunculus aquatilis aggr. (R. peltatus Schrank, R. penicillatus (Dumort.) Bab. and R. aquatilis L.)


Phytotoxin_number: T8
Phytotoxin_name: Ranunculin
Plant_number: P91
Composition: major precursor
Latin_plant_name:
Ranunculus montanus aggr. (R. breyninus Crantz, R. montanus Willd., R. carinthiacus Hoppe and R. villarsii DC.)


Phytotoxin_number: T8
Phytotoxin_name: Ranunculin
Plant_number: P86
Composition: major precursor
Latin_plant_name:
Ranunculus nemorosus aggr. (R. polyanthemophyllus W. Koch & H. E. Hess, R. tuberosus Lapeyr. and R. serpens Schrank)


Phytotoxin_number: T8
Phytotoxin_name: Ranunculin
Plant_number: P114
Composition: major precursor
Latin_plant_name:
Ranunculus trichophyllus Chaix s.l. (R. trichophyllus Chaix s.str. and R. trichophyllus subsp. eradicatus (Laest.) C. D. K. Cook)


Phytotoxin_number: T1
Phytotoxin_name: Oxalic acid
Plant_number: P419
Composition: toxin in toxin mixture
Latin_plant_name:
Rumex acetosella L. s.l. (R. acetosella L. s.str. and R.acetosella subsp. Pyrenaicus (Lapeyr.) Akeroyd)


Phytotoxin_number: T265
Phytotoxin_name: Sedacrine
Plant_number: P155
Composition: possible toxin in toxin mixture
Latin_plant_name:
Sedum rupestre aggr. (S. montanum Songeon & E. Perrier, S. rupestre L., S. anopetalum DC. and S. sediforme (Jacq.) Pau)


Phytotoxin_number: T265
Phytotoxin_name: Sedacrine
Plant_number: P158
Composition: possible toxin in toxin mixture
Latin_plant_name:
Sedum telephium L. s.l. (S. telephium L. s.str., S. telephium subsp. fabaria Kirschl. and S. telephium subsp. maximum (L.) Kirschl.)


Phytotoxin_number: T313
Phytotoxin_name: Seneciphylline
Plant_number: P712
Composition: toxin in toxin mixture
Latin_plant_name:
Senecio incanus L. s.l. (S. incanus L. s.str., S. incanus subsp. carniolicus (Willd.) Braun-Blanq. and S. incanus subsp. insubricus (Chenevard) Braun-Blanq.)


Phytotoxin_number: T1391
Phytotoxin_name: Valtrate
Plant_number: P658
Composition: major toxin
Latin_plant_name:
Valeriana officinalis aggr. (V. officinalis L., V. wallrothii Kreyer, V. versifolia Bruegger, V. pratenisi Dierb. and V. repens Host)


Phytotoxin_number: T305
Phytotoxin_name: Vicine
Plant_number: P241
Composition: toxin
Latin_plant_name:
Vicia cracca L. s.l. (V. cracca L. s.l., V. cracca subsp. incana (Gouan) Rouy and V. cracca subsp. tenuifolia (Roth) Bonnier & Layens)


Phytotoxin_number: T305
Phytotoxin_name: Vicine
Plant_number: P248
Composition: toxin
Latin_plant_name:
Vicia sativa L. s.l. (V. sativa L. s.str., V. sativa subsp. cordata (Hoppe) Batt. and V. sativa subsp. nigra (L.) Ehrh.)


Phytotoxin_number: T661
Phytotoxin_name: Tyramine
Plant_number: P392
Composition: minor toxin
Latin_plant_name:
Viscum album L. s.l. (V. album L. s.str., V. album subsp. abietis (Wiesb.) Abrom. and V. album subsp. austriacum (Wiesb.) Vollm.)


# ACDPercepta_data

Phytotoxin_number: T1003
Phytotoxin_name: Sapanoside D
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_GALAS: 2.73,11.53,12.16,12.56,12.89,13.20,13.53,13.82,14.06,14.32,14.64,15.05
pKa_acid_conf_limits_GALAS: 0.40,1.10,1.00,1.00,1.00,1.00,0.90,0.80,0.70,0.70,0.70,0.70
pKa_acid_classic:
2.62,12.32,12.61,12.77,12.78,12.89,12.89,12.89,13.00,13.00,13.02,13.58,13.58,13.58,13.82,13.82,13.84,14.48,14.48,14.48,14.79,14.79,14.80,14.86,14.86,14.86

pKa_acid_conf_limits_classic:
0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.10,0.10,0.70,0.70,0.70,0.70,0.70,0.70


Phytotoxin_number: T1018
Phytotoxin_name: Agrostemmasaponine 2
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_conf_limits_classic: 0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.10,0.70,0.70,0.70,0.70
pKa_acid_GALAS: 2.81,11.79,12.31,12.71,12.92,13.15,13.44,13.80,14.18,14.50,14.84,15.28
pKa_acid_conf_limits_GALAS: 0.40,1.00,1.00,1.00,1.00,1.00,1.00,0.90,0.80,0.80,0.80,0.70
pKa_acid_classic:
2.68,12.63,12.68,12.89,12.89,13.00,13.01,13.38,13.58,13.59,13.82,13.82,14.48,14.48,14.79,14.79,14.86,14.87


Phytotoxin_number: T1038
Phytotoxin_name: Saponarioside A
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_GALAS: 2.81,11.66,12.19,12.65,13.05,13.40,13.69,13.92,14.15,14.40,14.79,15.30
pKa_acid_conf_limits_GALAS: 0.40,1.10,1.00,1.00,1.00,1.00,1.00,0.90,0.90,0.90,0.90,0.90
pKa_acid_classic:
2.68,12.56,12.63,12.79,12.89,12.89,13.01,13.01,13.01,13.38,13.58,13.61,13.79,13.82,13.82,13.82,14.08,14.48,14.79,14.79,14.79,14.86

pKa_acid_conf_limits_classic:
0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.70,0.70,0.70,0.70


Phytotoxin_number: T1039
Phytotoxin_name: Saponarioside B
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_conf_limits_classic: 0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.70,0.70,0.70
pKa_acid_GALAS: 2.81,11.71,12.24,12.70,13.10,13.47,13.80,14.04,14.25,14.46,14.84,15.34
pKa_acid_conf_limits_GALAS: 0.40,1.00,1.00,1.00,1.00,1.00,1.00,0.90,0.90,0.90,0.90,0.90
pKa_acid_classic:
2.68,12.56,12.79,12.84,12.89,12.89,13.01,13.01,13.38,13.58,13.61,13.70,13.79,13.82,13.82,14.08,14.48,14.79,14.79,14.86


Phytotoxin_number: T1040
Phytotoxin_name: Saponarioside C
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_conf_limits_classic: 0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.10,0.70,0.70,0.70,0.70
pKa_acid_GALAS: 4.28,11.58,12.29,12.75,13.04,13.32,13.76,14.14,14.43,14.74,15.20
pKa_acid_conf_limits_GALAS: 0.40,1.10,1.00,1.00,1.00,1.00,0.90,0.80,0.70,0.60,0.70
pKa_acid_classic:
4.36,12.29,12.88,12.89,12.90,13.03,13.14,13.55,13.59,13.59,13.83,14.48,14.48,14.63,14.81,14.87,14.87


Phytotoxin_number: T1041
Phytotoxin_name: Saponarioside D
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_conf_limits_classic: 0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.10,0.10,0.70,0.70,0.70
pKa_acid_GALAS: 4.28,11.61,12.35,12.85,13.23,13.66,14.11,14.46,14.69,15.09,15.89
pKa_acid_conf_limits_GALAS: 0.40,1.10,1.00,1.00,1.00,0.90,0.80,0.70,0.70,0.70,0.70
pKa_acid_classic:
4.36,12.29,12.85,12.89,12.89,13.03,13.14,13.58,13.59,13.79,13.83,14.48,14.48,14.48,14.81,14.86,14.87


Phytotoxin_number: T1042
Phytotoxin_name: Saponarioside E
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_conf_limits_classic: 0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.10,0.10,0.10,0.70,0.70,0.70
pKa_acid_GALAS: 4.28,11.59,12.29,12.75,13.07,13.40,13.83,14.24,14.54,14.84,15.25
pKa_acid_conf_limits_GALAS: 0.40,1.10,1.00,1.00,1.00,1.00,0.90,0.80,0.70,0.60,0.60
pKa_acid_classic:
4.36,12.29,12.85,12.89,12.89,12.91,13.14,13.58,13.59,13.60,13.79,14.48,14.48,14.48,14.48,14.86,14.87,14.88


Phytotoxin_number: T1044
Phytotoxin_name: Saponarioside I
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_conf_limits_classic: 0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.70,0.10,0.10,0.70,0.70,0.70,0.70
pKa_acid_GALAS: 4.28,11.60,12.35,12.82,13.19,13.60,14.01,14.31,14.53,14.81,15.27
pKa_acid_conf_limits_GALAS: 0.40,1.10,1.00,1.00,1.00,0.90,0.80,0.70,0.70,0.70,0.70
pKa_acid_classic:
4.34,12.29,12.88,12.89,12.90,13.03,13.14,13.55,13.59,13.59,13.83,14.13,14.48,14.48,14.63,14.81,14.87,14.87


Phytotoxin_number: T944
Phytotoxin_name: Tannic acid
Applicability: Attention: MW is higher as 1000 g/mol
pKa_acid_GALAS: 6.37,6.91,7.19,7.37,7.56,7.96,8.46,10.52,10.95,11.14,11.48,11.93
pKa_acid_conf_limits_GALAS: 0.80,0.80,0.80,0.80,0.80,0.80,0.80,0.90,0.90,0.90,1.00,1.00
pKa_acid_classic:
6.00,6.10,6.10,6.12,6.14,8.35,8.35,8.35,8.35,8.36,9.87,9.87,9.87,9.87,9.87,10.61,10.65,10.65,10.65,10.66,13.14,13.14,13.14,13.14,13.15

pKa_acid_conf_limits_classic:
0.50,0.50,0.50,0.50,0.50,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.15,0.25,0.25,0.25,0.25,0.25


# Remarks

Plant_genus: Aconitum
Comment:
Diterpen alkaloids are the toxins. Major toxin for all subspecies identified and further inclusion of some known minor, several more minor alkaloids are present.


Plant_genus: Aethusa
Comment:
Polyacetylene-Mix: only the three major compounds are identified. Additionally, piperidine alkaloids are minor toxins.


Plant_genus: Agave
Comment:
Steroid saponins: the two most important sapogenins are included. Around ten in total known, but not prioritized. Of minor importance are the oxalates.


Plant_genus: Actea
Comment:
Very few information available, infrequently the alklaoids magnoflorine and corytuberine are mentioned .


Plant_genus: Acorus
Comment:
Kalmusrhizoms is the essential oil containing between 90 and 180 compounds: Main toxin is the phenylpropanoid beta-Asaron (cancerogen), many other substances have positive biologically activities.


Plant_genus: Agrostemma
Comment:
The high toxicity is based on an interaction of the triterpenoid saponins with a protein called Agrostin.


Plant_genus: Allium
Comment:
Volatilie sulfur compounds: There are four toxin precursors that after a plant injury react enzymatically to a huge range of molecules: Only the ones with shown veterinary adverse effects are included and possibly there are further active compound classes. The influence of the incorporation of selenium instead of sulphur in amino acids is unclear.


Plant_genus: Ammi
Comment:
In A. majus furanocoumarins exhibit a phototoxic effect. A. visnaga that is not domestic in Switzerland contains furhter toxic furochromones (not included).


Plant_genus: Anagallis
Comment:
A. arvensis contains toxic cucurbitacins, and, furthermore, oxalic acid and the corresponding calcium salts. The toxicity of the other species of the genus is not known.


Plant_genus: Andromeda
Comment:
Inconsistent literature regarding the present toxins. Grayanoids (diterpenoids) are most probable, from which two molecules are included.


Plant_genus: Anemone
Comment:
Protoanemonin is the toxin, that is formed from ranunculin and metabolises to the much less toxic anemonin.


Plant_genus: Anthemis
Comment:
In A. cotula the sesquiterpene lactone anthecotulide can cause allergic reactions. Other anthemis species might also contain sesquiterpene lactones, but are less investigated.


Plant_genus: Anthoxanthum
Comment:
Cumarin glycosides are decomposed to the toxic coumarin. The more toxic dicoumarol can be formed through fungi.


Plant_genus: Artemisia
Comment:
The monoterpenoid thujon is generally recognised as the main toxin, however there are several other compound classes including sesquiterpene lactones.


Plant_genus: Arum
Comment:
Oxalic acid is toxic, further are cyanogenic glycosides and carbon acids mentioned as possible toxins, but most toxins are not known in detail.


Plant_genus: Asarum
Comment:
Mix mainly including monoterpenes, sesquiterpenes and phenylpropanoids, whereof asaron is the main toxin.


Plant_genus: Asclepias
Comment:
Steroids (Cardiac glycosides) are thought to induce toxicity with asclepiadin as possible major toxin. However only insufficient information is available. Additionally, pyridine alkaloids are minor present.


Plant_genus: Brassica
Comment:
Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed. The toxic effect is only remarkable after very high consumptions.


Plant_genus: Lepidium
Comment:
Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed. The toxic effect is only remarkable after very high consumptions. Only the cultivated L. sativum is included in detail.


Plant_genus: Raphanus
Comment:
Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed. The toxic effect is only remarkable after very high consumptions. R. sativa is included since is is an agricultural planted food.


Plant_genus: Brunfelsia
Comment:
Brunfelsamidine (Pyrrole alkaloid) is thought to be a major toxin, next to the present indole alkaloids.


Plant_genus: Buxus
Comment:
Steroidal alkaloids are toxic. Of minor toxicological importance are the triterpenoids (not included).


Plant_genus: Caltha
Comment:
Protoanemonin is toxic, but the concentrations are very low. Further compound classes might be saponins, triterpenoids, alkaloids or falvons. However, the literature is discordant.


Plant_genus: Cannabis
Comment:
Delta-9-tetrahydrocannabinol is the main, out of approximately 70, cannabinoides responsible for the toxicity. Also further compound classes are present.


Plant_genus: Calystegia
Comment:
Nortropane alkaloids are responsible for the toxicity. Calystegia species can also contain psychoactive indole alkaloids, however they have not been found in European species.


Plant_genus: Capparis
Comment:
Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed.


Plant_genus: Capsicum
Comment:
Capsaicinoids (amines) are responsible for the pungency of the capsicum species. Capsaicin and dihydrocapsaicin are the major compounds and several others appear in minor concentrations.


Plant_genus: Chaerophyllum
Comment:
Polyacetylenes are possible toxins. Furthermore hints for alkaloids, but no definite data, little literature.


Plant_genus: Chelidonium
Comment:
Isoquinoline alkaloids are toxic, main alkaloid differs within plant parts and chemotypes in total are around 30 known. Of minor importance is the phenylethylamine tyramine.


Plant_genus: Coffea
Comment:
Caffeine is the major methylxanthine alkaloid. Several other biological active compounds are also present, but exhibit generally no negative effects and are therefore not included.


Plant_genus: Colutea
Comment:
The amino acid derivative L-canavanine is toxic, that is further metabolized to the toxic L-canaline. Also present are toxic lectins. The literature is conflicting regarding alkaloids and other possible major toxins.


Plant_genus: Securigera
Comment:
Contains steroids (cardiac glycosides) (only 2 are known) and aliphatic nitro compounds. Not clear, which compounds are responsible for the main toxicity.


Plant_genus: Crocus
Comment:
The toxicity is probably due to the apocarotenoids, however the toxicity might also be due to indol alkaloids (only in C. sativus). Main  purposes: Crocin for colour, picrocrocin for bitter taste and safranal precursor, safranal for odour and aroma.


Plant_genus: Daphne
Comment:
Diterpenoids are the toxins, however the european plants are only weak investigated. In D. mezereum and D. laureola daphnetoxin and mezerein were found as major terpenoids.


Plant_genus: Datura
Comment:
Tropane alkaloids are toxic, hyoscamin and scopolamin are the major toxins, of the total 30 are only few others known. The present withanolides are toxicologically not important.


Plant_genus: Daucus
Comment:
Polyacetylenes are weak toxic. Not many toxic compounds present in total. Furthermore phenylpropanoids are present as minor toxins.


Plant_genus: Dryopteris
Comment:
Acylphloroglucinols are toxic, metabolitsation/decay to aspidinol. There are further 3- and 4- ring systems.


Plant_genus: Equisetum
Comment:
Piperidine alkaloids are toxic, palustrine is the main toxin. Only few structures are known and not for all species. Furthermore, pyridine alkaloids are present.


Plant_genus: Erysimum
Comment:
Steroids and their glycosides (cardiac glycosides), helveticoside and erysimoside in most species, but for most species only few structures are known. The glucosinolates are of minor toxicological importance.


Plant_genus: Euonymus
Comment:
Steroids and their glycosides (cardiac glycosides), evonoside is the major compound. Only few structures are known and not for all species.


Plant_genus: Eupatorium
Comment:
Pyrrolizidine alkaloids are the main toxins (similar to other Asteraceae). Furthermore sesquiterpene lactones have allergic effects.


Plant_genus: Euphorbia
Comment:
Diterpenoids based on an ingenol structure are irritative and weak toxic. Most species contain several derivatives, but the online availability of the structures is very scarce and therefore only few toxin derivatives are included.


Plant_genus: Eranthis
Comment:
Eranthin and Khellol-glucosides are stated to be toxic, however also other substances are mentioned in the literature.


Plant_genus: Fagus
Comment:
Weak toxicity is is assumed to be due to L-Willardiin (unnatural amino acid), oxalates or unknown saponins.


Plant_genus: Fritillaria
Comment:
Steroid alkaloids are toxic. No clear information to the major toxin, but several are mentioned. Additionally the terpenoid alkaloid crassicauline A and allergenic lactons are mentioned.


Plant_genus: Galanthus
Comment:
Amaryllidaceaea alkaloids are toxic. Main alkaloid is strongly depending on plant part and environmental influences. Of minor importance are the caclium oxalates.


Plant_genus: Galium
Comment:
In G. odoratum a weak toxicity is present due to coumarin. Furthermore, genotoxic anthracene derivatives are present (in all Galium species, hoewever, only G. odoratum is included).


Plant_genus: Ginkgo
Comment:
Alkylphenols are strong allergens in direct contact. Furthermore  the pyridine alkaloids ginkgotoxin is a weak toxin, but the benefits overcome the negative toxic effects.


Plant_genus: Foeniculum
Comment:
Phenylpropanoids exhibit a weak toxicity and carcinogenic activity, monoterpenoids are also present.


Plant_genus: Glaucium
Comment:
Isoquinoline alkaloids are toxic. The composition is strongly varying, however protopine and glaucine seem to appear mostly.


Plant_genus: Gleditsia
Comment:
The purine alkaloid gleditsia or anthracene derivatives are mentioned to be toxic, no further information.


Plant_genus: Glycine
Comment:
The present isoflavones are phytoestrogens. For the toxicity mainly proteins are responsible with a minor influence of nicotinic acid. Of minor importance are the phenylethylamine tyramine, the pyridine alkaloids and the indole alkaloid perlolyrine.


Plant_genus: Hedera
Comment:
Triterpenoid saponins are toxic, hederacoside C is the major. Furthermore, polyacetylenes are allergenic.


Plant_genus: Helleborus
Comment:
The steroidal bufadienolides and their glycosides (cardiac glycosides) are toxic. Only few from the mix are known. Furthermore protoanemonin is present at high concentrations.


Plant_genus: Humulus
Comment:
Acylphloroglucinols  are responsible for the bitter taste and the seditative effect, unclear if also responsible for the allergic effect. 8-Prenylnaringenin is phytoestrogenic.


Plant_genus: Hesperis
Comment:
Hesperis species contain unknown steroids, glucosinolates and essential oil with monoterpenoids and phenylpropanoids, that all have potentially adverse effects.


Plant_genus: Huperzia
Comment:
Lycopodium alkaloids (quinolizidine alkaloids) are toxic. Additionally, piperidine and pyridine alkaloids are minor toxins.


Plant_genus: Hypericum
Comment:
Photosensitive anthracene derivatives are toxic. Some species contain further acylphloroglucinols, especially H. perforatum contain higher concentrations of those.


Plant_genus: Helianthus
Comment:
Sequiterpenoid lactones are allergenes in H. annuus, for other species their appearance is unknown. H. tuberosus is untoxic.


Plant_genus: Hemerocallis
Comment:
The naphthalene derivative hemerocallin (stypandrol) is stated as toxin. No further molecules mentioned.


Plant_genus: Hordeum
Comment:
Epiheterodendrin is a cyanogenic glycoside, however it is probably not toxic, since the enzyme to release HCN is missing. Of minor importance are the amines and the indole alkaloid gramine.


Plant_genus: Iberis
Comment:
Cucurbitacins (triterpenoids) and glucosides are produced by Iberis species. Cucurbitacins and their glycosides are toxic, however very limited knowledge of the glycosides. Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed.


Plant_genus: Ilex
Comment:
Several molecules are proposed to be toxic, but probably the main toxin has not been identified yet. Menisdaurine is not cyanogenic and caffeine alone can not be responsible for the toxicity.


Plant_genus: Juniperus
Comment:
Monoterpenoids in the essential oil are weak toxic and further toxic lignans are present. Concentrations vary.


Plant_genus: Juglans
Comment:
Juglone is the responsible for the allergic contact dermatitis and allelopathy. For food allergic reactions, proteins are probably responsible. Furthermore oxalates are present in the nuts.


Plant_genus: Iris
Comment:
Iridals (triterpenoids), isoflavon glycosides and quinones (polyketides) are present, but unclear if they are the toxic.


Plant_genus: Laburnum
Comment:
Alkaloids are toxic, major toxins are cytisine and N-methylcytisine (quinolizidine alkaloids) and further pyrrolizidine and piperidine alkaloids.


Plant_genus: Lactuca
Comment:
Sesquiterpene lactones are toxic secondary metabolites, major ones are lactucin and lactucopicrin. Only L. virosa has hight enough concentrations for toxicity, furthermore the compounds are responsible for the bitterness.


Plant_genus: Cichorium
Comment:
Sesquiterpene lactones are the secondary metabolites, major ones are lactucin and lactucopicrin. However, Cichorium species do not contain hight enough concentrations to be toxic, furthermore the compounds are responsible for the bitterness.


Plant_genus: Leucojum
Comment:
Amaryllidaceaea alkaloids are toxic. Main alkaloids are lycotine, galanthamine and specie specific toxins.


Plant_genus: Lycium
Comment:
Only trace amounts of atropine are detected, plant is probably wrongly assigned toxic or might contain withanolides.


Plant_genus: Leucothoe
Comment:
Grayanoids (diterpenoids) are found in Leucothoe, however there is only few data about the different species.


Plant_genus: Lantana
Comment:
Triterpenoids are toxic. Lantadene A and B are mostly the major ones, but might change with different hybrids, furthermore triterpenoid saponins are present.


Plant_genus: Lycopersicon
Comment:
Steroid alkaloids are toxic, with alpha-Tomatin as major glycoside. Ripe fruits do not contain steroid alkaloids anymore. Furthermore falcarindiol as phytoalexin and can also contain pyridine alkaloids, as well as amines.


Plant_genus: Maianthemum
Comment:
Toxic compounds are mostly unknown, possible are cyanogenic glycosides, coumarin, steroid saponins or nonproteinogenic amino acids.


Plant_genus: Matricaria
Comment:
In M. chamomilla, the sesquiterpene lactone anthecotulide is allergenic, further sesquiterpenes with unknown effects are present. M. discoidea has not been investigated.


Plant_genus: Melilotus
Comment:
Coumarin and coumarin glycosides are toxic. The more toxic dicoumarol can be formed through fungi. Furthermore pyridine alkaloids might be present.


Plant_genus: Mercurialis
Comment:
The toxic molecules are not known, but proposed to be saponins or alkaloids. Further methylamine and triethylamine are present.


Plant_genus: Laurus
Comment:
Phenylpropanoids and monoterpenoids in the essential oil and further allergenic sesquiterpene lactones.


Plant_genus: Lonicera
Comment:
Unclear what the toxic molecules are, possible are monoterpenoids, alkaloids or triterpenoid saponins.


Plant_genus: Lycopodium
Comment:
Lycopodium alkaloids (quinolizidine alkaloids) are toxic. Several molecules are known for most species. Additionally, piperidine alkaloids are minor toxins.


Plant_genus: Narcissus
Comment:
Amaryllidaceae alkaloids are toxic. For N. pseudonarcissus and N. poeticus there is much literature that is not always equal. Some molecules are widespread in many species. Of minor importance are the caclium oxalates.


Plant_genus: Nicotiana
Comment:
Pyridine alkaloids are toxic, nicotine makes up 95% in N. tabacum. Of minor importance are the present amines.


Plant_genus: Nuphar
Comment:
Sesquiterpenoid alkaloids are toxic. Literature is unclear, which compound most toxic and/or most abundant.


Plant_genus: Nicandra
Comment:
Tropane alkaloids and withanolides are present. Furthermore pyrrolizidine alkaloids with probably minor toxic importance.


Plant_genus: Oenanthe
Comment:
Polyacetylenes are toxic, major compound is oenanthotoxin. Of minor toxicological importance are the possible presence of phenylpropanoids.


Plant_genus: Ornithogalum
Comment:
Steroids (Cardiac glycosides) are toxic. Distribution between plants varies strongly, however only for O. umbellatum detailed knowledge.


Plant_genus: Papaver
Comment:
Different alkaloids, especially isoquinoline alkaloids. Concentration profiles are strongly varying and not all species are well probed.


Plant_genus: Pedicularis
Comment:
Iridoid (monoterpenoid) glycosides are stated to be toxic with the major aucubin. Some minor toxins are widely distributed and included.


Plant_genus: Phaseolus
Comment:
The major toxins are lectins that are not included, further present are amino acid derivatives, cyanogenic glycosides and pyridine alkaloids.


Plant_genus: Physalis
Comment:
Steroids (Withanolids) and tropane alkaloids are present. Furthermore pyrrolizidine alkaloids with probably minor toxic importance.


Plant_genus: Pinus
Comment:
Piperidine alkaloids might be toxic, or also essentail oil components (monoterpenoids, diterpenoid acids and phenylpropanoids).


Plant_genus: Polygonatum
Comment:
Steroid saponins (not many structures are known) and amino acid derivatives are stated to be toxic, however it remains unclear, which ones are the main toxins.


Plant_genus: Pteridium
Comment:
Norsesquiterpenoids are toxic (carcinogenic), the major one is ptaquiloside. Further the cyanogenic glycoside prunasin and the enzyme thiaminase.


Plant_genus: Punica
Comment:
The adverse effects (weak toxicity, genotoxicity) are mainly attributed to alkaloids, however also triterpenoids, triterpenoid saponins, amines and flavonoids are stated as possible active molecules.


Plant_genus: Quercus
Comment:
Quercus species contain polymers of tannins and catechins with a big structural variety, also glycosilated. Some important building blocks are included, however not  complete. Quercus species are not toxic for humans, but can be a problem for animals fed with quercus.


Plant_genus: Rhododendron
Comment:
Grayanoids (diterpenoids) are toxic. However, they do not seem to appear in the localy growing species Rh. hirsutum and Rh. ferrugineum, that are therefore also stated to be weak toxic or even untoxic.


Plant_genus: Riccinus
Comment:
The plant contains the toxalbumin ricin, that belongs to the strongest toxins of biological source. Since it is a protein, it is not included in the database.


Plant_genus: Robinia
Comment:
The plant contains the amino acid derivative L-canavanine and toxic lectins, however it is not clear, which one the major toxin is.


Plant_genus: Ruta
Comment:
The species contains several different classes of secondary metabolites and is well investigated. Secondary metabolite classes with adverse effects are alkaloids, especially quinoline alkaloids, furanocoumarins and hydroxycoumarins.


Plant_genus: Rumex
Comment:
The rumex species contain oxalates and toxic anthracene derivatives. The anthracene distribution in the different species is not fully clear.


Plant_genus: Salvia
Comment:
The monoterpenoid thujon has adverse effects, when consumed at high quantities, that are normally not reached. Only in S. officinalis thujon is the major monoterpenoid.


Plant_genus: Sambucus
Comment:
Cyanogenic glycosides and iridoid glycosides are mentioned to be toxic. The concentration in the species are not entirely known, S. officinalis contains mainly cyanogenic glycosides, S. ebulus contains mainly iridoid glycosides, but no cyanogenic glycosides, and S. racemosa is also free from cyanogenic glycosides.


Plant_genus: Sandersonia
Comment:
The colchicine alkaloid colchicine was measured at elevated concentrations, but no further studies have been done.


Plant_genus: Saponaria
Comment:
Triterpenoid saponins are present, but the toxicity might also be due to other molecules that are unknown.


Plant_genus: Scilla
Comment:
Steroid glycosides are said to be toxic, however not much research was done and only scillirosan is mentioned.


Plant_genus: Sium
Comment:
Polyacetylenes are toxic. Furthermore the essential oil might contain compounds with adverse effects.


Plant_genus: Sisymbrium
Comment:
Steroids (Cardiac glycosides) are responsible for the adverse effects. The glucosinolates are of minor toxicological importance.


Plant_genus: Solanum
Comment:
Steroidal alkaloids are toxic with different chemotypes for most species. Furthermore steroid saponines and withanolides are present and pyridine alkaloids, as well as amines might be present.


Plant_genus: Symphoricarpos
Comment:
The toxic isoquinoline alklaoid chelidonine is present, however unknown saponines are assumed to be responsible for the major toxicity.


Plant_genus: Sorbus
Comment:
S. aucuparia contains the glycoside parasorboside that formes the toxic parasorbic acid after injury of the plant. Other sorbus species do not contain parasorboside. Furthermore the cyanogenic glycoside amygdaline is present.


Plant_genus: Tamus
Comment:
The toxicity is probably due to oxalates and histamine, especially also in interaction. Further compound classes might also have an influence.


Plant_genus: Tanacetum
Comment:
The plants contain allergenic sesquiterpene lactones and irritating essential oil, but with a huge variety of different chemotypes. The composition of T. corybosum is largely unknown, no thujon was found. T. cinerariifolium contains further pyrethrins that are very toxic for insects and cats.


Plant_genus: Xanthium
Comment:
The species contain allergenic sesquiterpene lactones. X. stranthium also contains toxic diterpenoid glycosides.


Plant_genus: Thuja
Comment:
The species contain the toxic thujones as major constituent in the essentail oil. Some chemotypes of Th. plicata and Th. orientalis have only minor concentrations of the thujones.


Plant_genus: Tulipa
Comment:
Toxic lactones (tulipalin A and B) are formed from glycoside precursors (tuliposides) after plant injury.


Plant_genus: Trisetum
Comment:
Contains glycosides of 1,25-Dihydroxyvitamin D3, the active form of the vitamin, that can lead to calcinosis and later hypercalcemia in animals feed with T. flavescens.


Plant_genus: Urtica
Comment:
The first irritating pain is probably due to a mix of amines (histamine, serotonin and maybe acetylcholine) and oxalates, however the later major pain is stated to come from peptides.


Plant_genus: Valeriana
Comment:
Valepotriates (esterified iridoid-monoterpenes) and the degradation products are stated to be cancerogen. However no clear data available. Furthermore, monoterpenoid alkaloids are present, but they are only active at high doses.


Plant_genus: Veratrum
Comment:
Steroid alkaloids are toxic. In total over 100 alkaloids from different species are known (V. album ~30, V. nigrum ~10), but also different chemotypes exist.


Plant_genus: Viburnum
Comment:
The toxic molecules are largely unknown, proposed are amongst others iridoids, flavonoids, triterpenoids.


Plant_genus: Vaccinium
Comment:
All vaccinium species are largely untoxic. Only for V. uliginosum intoxifications have occured, that might also be attributed to a fungus. Adverse effects from long-term tests could not be ascribed to a compound class.


Plant_genus: Vicia
Comment:
Vicia species contain several compound classes with adverse effects: pyrimidine alkaloids (responsible for favism disease), the cyanogenic glycoside vicianin and amino acid derivatives (V. faba contains L-DOPA, V. villosa L-Canavanine, V. sativa Glutamyl-cyanoalanine and -aminopropionitrile).


Plant_genus: Viscum
Comment:
Lectins and polypeptides are toxic, not included in the DB. Of minor importance is the phenylethylamine tyramine.


Plant_genus: Vinca
Comment:
Indole alkaloids (monoterpenoid indol alkaloids) are toxic. Up to 30 minor alklaoids are known for each species besides the major one.


Plant_genus: Wisteria
Comment:
Lectins are mostly stated to be responsible for the toxicity. A toxic glycoside called wisterin is mentioned several times, however the structure or more information is not known. W. sinensis also contains the amino acid derivative L-canavanine.


Plant_genus: Acer
Comment:
The consumption of acer species can lead to hypoglycaemia due to non-proteinogenic amino acids (hypoglycin A and B), especially for children or undernourished people. Hypoglicine A also leads to atypical myopathy in horses. No hypoglycine was found in A. platanoides, A. opalus and A. campestre.


Plant_genus: Actinidia
Comment:
Oxalic acid, its calcium salts and serotonin are responsible for the irritating effect. However, very high concentrations are necessary to have an effect.


Plant_genus: Alisma
Comment:
The compounds in A. plantago-aquatica that are responsible for the weak toxicity are not known. It remains unclear, if A. lanceolatum is also toxic or not.


Plant_genus: Calycanthus
Comment:
The major toxin is the quinoline alkaloid calycanthine and further pyrolo-indol alkaloids are toxic.


Plant_genus: Isatis
Comment:
Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed. The toxic effect is only remarkable after very high consumptions. I. tinctoria is included since is is an agricultural plant.


Plant_genus: Argemone
Comment:
Isoquinoline alkaloids are toxic. In total around 15 alkaloids have been detected. Major ones (protopine and allocryptopine) and some minors are included.


Plant_genus: Ocimum
Comment:
Contains slightly toxic phenylpropanoids and further monoterpenoids. Basil is not problematic as flowering in food, however it is not recomended for use in therapeutic applications.


Plant_genus: Petroselinum
Comment:
Phenylpropanoids (including famous parsley-apiole), monoterpenoids, polyacetylenes (falcarinol and falcarinon) and furanocoumarins are present in the plant.


Plant_genus: Fraxinus
Comment:
In F. excelscior, coumaringlycosides or terpenoids are stated to be toxic. The toxicity of other Fraxinus species is unknown.


Plant_genus: Beta
Comment:
Oxalates are weakly toxic together with a high sugar and nitrate content. The Beta species can become a problem for animals.


Plant_genus: Berteroa
Comment:
Glucosinolates and additional unknown toxins are stated to be toxic. Glucosinolates are biosynthesized from with toxic isothiocyanates, nitriles and thiocyanates are enzymatically formed.


Plant_genus: Duranta
Comment:
Pyridine alkaloids are supposed to be toxic, but onyl iridoid glycosides and alpha-Amyrin have been detected with a minor toxicological importance. 


Plant_genus: Lilium
Comment:
Lilium species contain tuliposides that are contact allergens. The toxin that is responsible for the very strong toxicity in cats is still unknown.


Plant_genus: Coronilla
Comment:
Steroids and their glycosides (cardiac glycosides) are toxic. Only very few molecules for C. scorpioides are known.


Plant_genus: Valerianella
Comment:
Valepotriates (esterified iridoid-monoterpenes) and the degradation products are stated to be cancerogen, analogous to Valeriana species (same family: Valerianaceae). However no clear data available.


Plant_genus: Teucrium
Comment:
Diterpenoids, major is  teucrin A, cause liver toxicity after regular ingestion through alternative medicin or beverages.


Plant_genus: Trifolium
Comment:
The present isoflavones are phytoestrogens, that are after high consumptions responsible for the fertility in sheeps. Of minor importance are the cyanogenic glycosides.


Plant_genus: Gossypium
Comment:
Gossypium species contain the triterpene gossypol. (-)-Gossypol is biologically more active as (+)-Gossypol and they appear in a ration 2:3. None of the species is growin in Central Europe. Nevertheless, G. Hirsutum is included that produces 90% of the cotton world production.


Plant_genus: Coriandrum
Comment:
The essential oil contains monoterpenoids. Also, polyacetylenes are present, however their structures are not identified. 


Plant_genus: Myosotis
Comment:
Possible presence of pyrrolizidine alkaloids. Only for M. scorpioides and M. sylvatica phytotoxin data is available. 


Plant_genus: Achillea
Comment:
A. millefolium contains the sesquiterpene lactone allergen alpha-peroxyachifolid. All Achilla species contain essential oil containing alpha- and beta-thujone, camphor and 1,8-cineol. Only A. millefolium is included detailed in the database.


Plant_genus: Calendula
Comment:
C. officinalis is an allergenic plant, but the allergens are largely unknonw. Proposed are thiophenes.


Plant_genus: Astragalus
Comment:
The toxic compounds of astragalus species are not identified doubtless and might vary between the species. Possible are aliphatic nitro compounds (especially north american species), the polyhydroxyindolizidine alkaloid swainsonin or an up-concentration of selenium.


Plant_genus: Lotus*
Comment:
Lotus species can contain toxic aliphatic nitro compounds. However, in the important feed plant L. corniculatus no such compounds were found.


Plant_genus: Theobroma
Comment:
The cacao tree produces purin alkaloids including caffeine, analogous to coffea species, however, the concentrations are lower. Several other compounds with positive effects are also produced.


Plant_genus: Cola*
Comment:
Cola species were formerly used to produce caffeine-containig beverages. Nowadays synthetic caffeine is used mostly and the cola tree is not important anymore.


Plant_genus: Camellia
Comment:
Caffeine is the major methylxanthine alkaloid. Several other biological active compounds are also present, for example tannins or triterpene saponins, but the purine alkaloids exhibit the major effect and are therefore included. C. sinensis is also suggested to be weakly allelopathic.


Plant_genus: Polygonum
Comment:
Only weak irritating effect due to oxalic acid and calcium oxalat. Polygonum species can further contain naphthalenen and anthracene-derivatives, but not much data is available for P. polystachyum.


Plant_genus: Buddleja
Comment:
B. davidii was introduced in Europe as ornamental plant and has become naturalised or invasive. Different terpenoids were found in buddleja species including monoterpenoids, sesquiterpenoids, diterpenoids and triterpenoids. In B. davidii monoterpenoids and sesquiterpenoids were found. (Review: Houghton et al. (2003))


Plant_genus: Sorghum
Comment:
Sorghum species produce the allelochemical sorgoleone in the roots. Sorghum species are also very toxic to horses. It is not fully understood, what the toxic compound is, possibly benzoquinones or cyanogenic glycosides. 


Plant_genus: Cucumis
Comment:
Cucumis species can contain the cucurbitacines (triterpenoids). Breeding forms are often free of cucurbitacines.


Plant_genus: Cucurbita
Comment:
Cucurbita species can contain the cucurbitacines (triterpenoids). Breeding forms are often free of cucurbitacines.


Plant_genus: Ecballium
Comment:
The only specie in this genus E. elaterium contains a mix of cucurbitacins (tritpernoids) that is called elaterin.


Plant_genus: Jatropha*
Comment:
J. curcas is often cultivated in warm regions due to its robustness, low environmental demands and toxicological protection. The plant is used for cultivating poor soils and the oil of the seeds. The toxin is an toxalbumin.


Plant_genus: Lathraea*
Comment:
The only plant species of the genus, L. squamaria produces the iridoid aucubin and is only very weak toxic.


Plant_genus: Rosmarinus
Comment:
The essential oil contains monoterpenoids and of minor toxicological importance saponins and flavones.


Plant_genus: Anethum
Comment:
The plant contains toxic polyacetylenes and further monoterpenoids and phenylpropanoids in the essential oil. 


Plant_genus: Cheiranthus*
Comment:
Cheiranthus species can contain toxic cardenolides (e.g. cheirotoxin), but do not grow in Switzerland (not included).


Plant_genus: Convolvulus
Comment:
Nortropane alkaloids are responsible for the toxicity. Calystegia species can also contain psychoactive indole alkaloids, however they were not found in C. arvensis.


Plant_genus: Eriobotrya
Comment:
E. japonica is a neophyt that rarely appears in Switzerland and produces the cyanogenic glycoside amygdalin.


Plant_genus: Impatiens
Comment:
I. glandulifera and I. balfourii are invasive plant species in Switzerland. The reason for the success is not yet understood, proposed are allelopathic effects due to naphthoquinones, but field studies also show that allelopathy can not be the main reason. (Vrchotova et al. (2011), Del Fabbro et al. (2014), Ruckli et al. (2014))


Plant_genus: Sanicula
Comment:
The toxic effect is largely unknown. Nevertheless triterpenoid saponines are stated to be of concern. 


Plant_genus: Amorpha
Comment:
A. fructicosa is cytotoxic due to rotenoids. Of minor importance are the isoflavonoids, stilbenoids and monoterpenoids.


Plant_genus: Baccharis
Comment:
B. halimifolia is toxic to humans and cattle, but the toxic compounds are not known. Therefore more research is needed. 


Plant_genus: Cornus
Comment:
C. sericea is slightly toxic to humans and deadly toxic to cats. The toxic molecules are not known. 


Plant_genus: Isopyrum
Comment:
Isoquinoline alkaloids are possibly responsible for the toxicity. Furthermore bisbenzylisoquinolines are present (not included).


Plant_genus: Lysichiton
Comment:
Oxalic acid and calcium oxalates are supposed to be irritating. Alkaloids are mentioned as possible toxins, however no investigations were done. 


Plant_genus: Paulownia
Comment:
Different structural classes with possibly negative effects were found in P. tomentosa including phenylpropanoid glycosides, flavones and iridoid glycosides. 


Plant_genus: Solidago
Comment:
Flavones and monoterpenoids can cause an allergic reaction. For S. canadensis data is available, for S. gigantea and S. nemoralis not. The species are highli toxic for horses and cows due to unknonwn substances, not toxic for humans.


Plant_genus: Parthenium
Comment:
Allergenic sesquiterpene lactones are present, major is mostly parthenin, but different chemotypes exist. (Picman and Towers (1982)) 


# Toxic_plant_species

Plant_number: P266
Latin_plant_name: Securigera varia (L.) Lassen
German_plant_name: Bunte Kronwicke
Plant_genus: Securigera
Plant_family: Fabaceae
Global_spatial_distribution: Europe and Western Asia
Swiss_frequency: 32
Swiss_appearance: domestic
Vegetation_type: Xerophyte
Blooming_period: Jun.-Aug.
Toxic_plant_part: Whole plant, highest concentrations in seed
Human_toxicity: toxic
Animal_toxicity: toxic
English_plant_name:
Crown-vetch                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             


Plant_number: P676
German_plant_name: Einjaehriges Berufkraut
English_plant_name: Annual fleabane
Plant_genus: Erigeron
Plant_family: Asteraceae
Global_spatial_distribution: North America
Swiss_frequency: 44
Swiss_appearance: alien
Vegetation_type: Weed and ruderal plant
Blooming_period: Jun.-Oct.
Human_toxicity: unknown
Invasive_foreign: yes
Latin_plant_name:
Erigeron annuus (L.) Desf. s.l. (E. annuus (L.) Desf. s.str., E. annuus subsp. septentrionalis (Fernald & Wiegand) Wagenitz and E. annuus subsp. strigosus (Willd.) Wagenitz)


# Phytotoxins

Phytotoxin_number: T1
Phytotoxin_name: Oxalic acid
CASRN: 144-62-7
Additional_plant_genus: Amaranthus, Capsella, Digitaria, Penniseum, Portulaca, Ribes, Setaria
PSM_class: Aliphatic acid, Dicarbonic acid
InChIKey: MUBZPKHOEPUJKR-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C(=O)(C(=O)O)O
Molecular_formula: C2H2O4
Major_plant_genus:
Actinidia, Agave, Ampelopsis, Anagallis, Arum, Bassia, Begonia, Beta, Calla, Chenopodium, Cissus, Dracunculus, Fagus, Galanthus, Hyacinthus, Juglans, Oxalis, Parthenocissus, Polygonum, Rheum, Rumex, Salsola, Spinacia, Tamus, Urtica, Vitis

References:
Schmidt and Moult (1983), Noonan and Savage (1999), Nakata (2003), Fu et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012), clinitox.ch


Phytotoxin_number: T8
Phytotoxin_name: Ranunculin
CASRN: 644-69-9
Additional_plant_genus: Thalictrum
PSM_class: Aliphatic acid, Lactone
InChIKey: TYWXNGXVSZRXNA-NVZSGMJQSA-N
Stereo_SMILES: C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular_formula: C11H16O8
Major_plant_genus:
Anemone, Aquilegia, Caltha, Clematis, Helleborus, Hepatica, Paeonia, Pulsatilla, Ranunculus, Trollius

References:
Bonora et al. (1987), Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012)


Phytotoxin_number: T9
Phytotoxin_name: Protoanemonin
CASRN: 108-28-1
Additional_plant_genus: Thalictrum
PSM_class: Aliphatic acid, Lactone
InChIKey: RNYZJZKPGHQTJR-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C=C1C=CC(=O)O1
Molecular_formula: C5H4O2
Major_plant_genus:
Anemone, Aquilegia, Caltha, Clematis, Helleborus, Hepatica, Paeonia, Pulsatilla, Ranunculus, Trollius

References:
Bonora et al. (1987), Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T10
Phytotoxin_name: Anemonin
CASRN: 508-44-1
Additional_plant_genus: Thalictrum
PSM_class: Aliphatic acid, Lactone
InChIKey: JLUQTCXCAFSSLD-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
Molecular_formula: C10H8O4
Major_plant_genus:
Anemone, Aquilegia, Caltha, Clematis, Helleborus, Hepatica, Paeonia, Pulsatilla, Ranunculus, Trollius

References:
Duke and Williams (1977), Bonora et al. (1987), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T19
Phytotoxin_name: Karakin
CASRN: 1400-11-9
Major_plant_genus: Securigera
Additional_plant_genus: Lotus
PSM_class: Aliphatic nitro compound
InChIKey: CNURKUNYCXCBEK-WMNSZERYSA-N
Molecular_formula: C15H21N3O15
References: Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O


Phytotoxin_number: T20
Phytotoxin_name: Corollin
CASRN: 63461-31-4
Major_plant_genus: Securigera
PSM_class: Aliphatic nitro compound
InChIKey: XQHIJIKPDBEMSE-WMNSZERYSA-N
Molecular_formula: C15H21N3O15
References: Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O


Phytotoxin_number: T21
Phytotoxin_name: Hiptagin
CASRN: 19896-10-7
Additional_plant_genus: Lotus
PSM_class: Aliphatic nitro compound
InChIKey: LJVCXBYIAUSOIN-PRNPZUBZSA-N
Molecular_formula: C18H24N4O18
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-]


Phytotoxin_number: T27
Phytotoxin_name: Galanthamine
CASRN: 357-70-0
Major_plant_genus: Galanthus, Leucojum, Narcissus
PSM_class: Alkaloid, Amaryllidaceae alkaloid
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Stereo_SMILES: CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
Molecular_formula: C17H21NO3
References:
Bastida et al. (1998), Bastida et al. (2006), Berkov et al. (2008),  Ivanov et al. (2011), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T28
Phytotoxin_name: Lycorine
CASRN: 476-28-8
Major_plant_genus: Galanthus, Leucojum, Narcissus
PSM_class: Alkaloid, Amaryllidaceae alkaloid
InChIKey: XGVJWXAYKUHDOO-DANNLKNASA-N
Stereo_SMILES: C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
Molecular_formula: C16H17NO4
References:
Bastida et al. (1998), Forgo and Hohmann (2005), Bastida et al. (2006), Berkov et al. (2008), Ivanov et al. (2011), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T30
Phytotoxin_name: Narwedine
CASRN: 1668-86-6
Major_plant_genus: Galanthus, Leucojum, Narcissus
PSM_class: Alkaloid, Amaryllidaceae alkaloid
InChIKey: QENVUHCAYXAROT-YOEHRIQHSA-N
Stereo_SMILES: CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC
Molecular_formula: C17H19NO3
References:
Bastida et al. (1998), Bastida et al. (2006), Berkov et al. (2008), Teuscher and Lindequist (2010), Ivanov et al. (2012), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T31
Phytotoxin_name: Galanthine
CASRN: 517-78-2
Major_plant_genus: Galanthus, Leucojum, Narcissus
PSM_class: Alkaloid, Amaryllidaceae alkaloid
InChIKey: VOIMPDXOQJYVDI-WNRNVDISSA-N
Stereo_SMILES: CO[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)OC
Molecular_formula: C18H23NO4
References:
Bastida et al. (1998), Bastida et al. (2006), Berkov et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T37
Phytotoxin_name: Homolycorine
CASRN: 477-20-3
Major_plant_genus: Leucojum, Narcissus
PSM_class: Alkaloid, Amaryllidaceae alkaloid
InChIKey: WXZAKVLYZHWSNF-KBRIMQKVSA-N
Stereo_SMILES: CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC
Molecular_formula: C18H21NO4
References:
Bastida et al. (1998), Forgo and Hohmann (2005), Bastida et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T60
Phytotoxin_name: Ergosine (Ergoclavine)
CASRN: 561-94-4
Major_plant_genus: Ipomoea
PSM_class: Alkaloid, Indole alkaloid, Ergot alkaloid
InChIKey: NESVMZOPWPCFAU-ZPRCMDFASA-N
Molecular_formula: C30H37N5O5
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O


Phytotoxin_number: T70
Phytotoxin_name: Vinblastine (Vincaleucoblastine)
CASRN: 865-21-4 (143-67-9)
Major_plant_genus: Catharanthus
PSM_class: Alkaloid, Indole alkaloid, Monoterpenoid indol alkaloid
InChIKey: JXLYSJRDGCGARV-XQKSVPLYSA-N
Molecular_formula: C46H58N4O9
References: Duke and Williams (1977), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O


Phytotoxin_number: T77
Phytotoxin_name: Leurosine
CASRN: 23390-92-1
Major_plant_genus: Catharanthus
PSM_class: Alkaloid, Indole alkaloid, Monoterpenoid indol alkaloid
InChIKey: LPGWZGMPDKDHEP-HLTPFJCJSA-N
Molecular_formula: C46H56N4O9
References: KNApSAcK Database
Stereo_SMILES:
CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41


Phytotoxin_number: T78
Phytotoxin_name: Leurosidine
CASRN: 15228-71-4
Major_plant_genus: Catharanthus
PSM_class: Alkaloid, Indole alkaloid, Monoterpenoid indol alkaloid
InChIKey: JXLYSJRDGCGARV-DVOOFMKJSA-N
Molecular_formula: C46H58N4O9
References: KNApSAcK Database
Stereo_SMILES:
CC[C@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O


Phytotoxin_number: T83
Phytotoxin_name: Vincristine (Leurocristine)
CASRN: 57-22-7
Major_plant_genus: Catharanthus, Vinca
PSM_class: Alkaloid, Indole alkaloid, Monoterpenoid indol alkaloid
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Molecular_formula: C46H56N4O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O


Phytotoxin_number: T121
Phytotoxin_name: Reserpine
CASRN: 50-55-5
Major_plant_genus: Vinca
PSM_class: Alkaloid, Indole alkaloid, Monoterpenoid indol alkaloid
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Molecular_formula: C33H40N2O9
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC


Phytotoxin_number: T126
Phytotoxin_name: (+)-Magnoflorine
CASRN: 2141-09-5
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: YLRXAIKMLINXQY-ZDUSSCGKSA-O
Stereo_SMILES: C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C
Molecular_formula: C20H24NO4+
References: Teuscher and Lindequist (2010), Roth et al. (2012), Meyer et al. (2013), KNApSAcK Database
Major_plant_genus:
Aconitum, Actaea, Aristolochia, Berberis, Caltha, Chelidonium, Corydalis, Glaucium, Mahonia, Papaver


Phytotoxin_number: T127
Phytotoxin_name: Protopine (Corydinine)
CASRN: 130-86-9
Major_plant_genus: Argemone, Chelidonium, Corydalis, Eschscholzia, Fumaria, Glaucium, Lamprocapnos, Papaver
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: GPTFURBXHJWNHR-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Molecular_formula: C20H19NO5
References:
Shafiee et al. (1977), Sousek et al. (1997), Suau et al. (2002), Sturm et al. (2007), Petitto et al. (2010), Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), EFSA Report (2012), Meyer et al. (2013), KNApSAcK Database


Phytotoxin_number: T129
Phytotoxin_name: Sanguinarine
CASRN: 2447-54-3
Major_plant_genus: Argemone, Chelidonium, Eschscholzia, Fumaria, Glaucium, Lamprocapnos, Papaver
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Molecular_formula: C20H14NO4+
References:
Duke and Williams (1977), Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T130
Phytotoxin_name: Chelerythrine
CASRN: 34316-15-9
Major_plant_genus: Argemone, Chelidonium, Eschscholzia, Glaucium, Lamprocapnos
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: LLEJIEBFSOEYIV-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Molecular_formula: C21H18NO4+
References:
Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), EFSA Report (2012), Meyer et al. (2013), KNApSAcK Database


Phytotoxin_number: T131
Phytotoxin_name: (-)-Scoulerine
CASRN: 6451-73-6
Major_plant_genus: Argemone, Corydalis, Fumaria, Lamprocapnos, Papaver
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: KNWVMRVOBAFFMH-HNNXBMFYSA-N
Stereo_SMILES: COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Molecular_formula: C19H21NO4
References:
Sousek et al. (1997), Suau et al. (2002), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T133
Phytotoxin_name: Berberine
CASRN: 2086-83-1
Major_plant_genus: Argemone, Berberis, Chelidonium, Corydalis, Mahonia, Papaver
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Molecular_formula: C20H18NO4+
References:
Ji et al. (2000), Imanshahidi and Hosseinzadeh (2008), Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), El-Wahab et al. (2013), KNApSAcK Database


Phytotoxin_number: T143
Phytotoxin_name: Corytuberine
CASRN: 517-56-6
Major_plant_genus: Aristolochia, Actaea, Fumaria, Mahonia, Papaver
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: WHFUDAOCYRYAKQ-LBPRGKRZSA-N
Stereo_SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC
Molecular_formula: C19H21NO4
References:
Arlt et al. (2002), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T144
Phytotoxin_name: Oxyberberine (Berlambine)
CASRN: 549-21-3
Major_plant_genus: Berberis, Mahonia
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: ZHYQCBCBTQWPLC-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
Molecular_formula: C20H17NO5
References:
Imanshahidi and Hosseinzadeh (2008), Teuscher and Lindequist (2010), Roth et al. (2012), El-Wahab et al. (2013)


Phytotoxin_number: T145
Phytotoxin_name: (+)-Berbamine
CASRN: 478-61-5
Major_plant_genus: Berberis, Mahonia
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
Stereo_SMILES: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Molecular_formula: C37H40N2O6
References:
Imanshahidi and Hosseinzadeh (2008), Teuscher and Lindequist (2010), Roth et al. (2012), El-Wahab et al. (2013), KNApSAcK Database


Phytotoxin_number: T146
Phytotoxin_name: Oxyacanthine (Vinetine)
CASRN: 548-40-3
Major_plant_genus: Berberis, Mahonia
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: HGNHIFJNOKGSKI-WDYNHAJCSA-N
Stereo_SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Molecular_formula: C37H40N2O6
References:
Imanshahidi and Hosseinzadeh (2008), Teuscher and Lindequist (2010), Roth et al.  (2012), El-Wahab et al. (2013), KNApSAcK Database


Phytotoxin_number: T147
Phytotoxin_name: Jatrorrhizine (Neprotine)
CASRN: 3621-38-3
Major_plant_genus: Berberis, Corydalis, Mahonia
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O
Stereo_SMILES: NS
Canonical_SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
Molecular_formula: C20H20NO4+
References:
Ji et al. (2000), Sturm et al. (2007), Imanshahidi and Hosseinzadeh (2008), Teuscher and Lindequist (2010), Roth et al. (2012), El-Wahab et al. (2013), KNApSAcK Database


Phytotoxin_number: T155
Phytotoxin_name: Chelidonine ((+)-Chelidonine)
CASRN: 476-32-4
Major_plant_genus: Chelidonium, Symphoricarpos
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: GHKISGDRQRSCII-ZOCIIQOWSA-N
Stereo_SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
Molecular_formula: C20H19NO5
References:
Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T156
Phytotoxin_name: Coptisine
CASRN: 3486-66-6
Major_plant_genus: Chelidonium, Corydalis, Fumaria, Lamprocapnos
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: XYHOBCMEDLZUMP-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
Molecular_formula: C19H14NO4+
References:
Sturm et al. (2007), Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), EFSA Report (2012)


Phytotoxin_number: T162
Phytotoxin_name: (+)-Stylopine
CASRN: 7461-02-1
Additional_plant_genus: Chelidonium, Corydalis, Fumaria, Lamprocapnos
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: UXYJCYXWJGAKQY-OAHLLOKOSA-N
Stereo_SMILES: C1CN2CC3=C(C[C@@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Molecular_formula: C19H17NO4
References:
Sturm et al. (2007), Teuscher and Lindequist (2010), Gu et al. (2010), Roth et al. (2012), EFSA Report, 2020


Phytotoxin_number: T167
Phytotoxin_name: (+)-Bulbocapnine
CASRN: 298-45-3
Major_plant_genus: Corydalis, Glaucium
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: LODGIKWNLDQZBM-LBPRGKRZSA-N
Stereo_SMILES: CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3
Molecular_formula: C19H19NO4
References:
Shafiee et al. (1977), Sturm et al. (2007), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T182
Phytotoxin_name: (+)-Glaucine
CASRN: 475-81-0
Major_plant_genus: Corydalis, Glaucium
PSM_class: Alkaloid, Isoquinoline alkaloid
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Stereo_SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
Molecular_formula: C21H25NO4
References:
Sturm et al. (2007), Petitto et al. (2010), Teuscher and Lindequist (2010), Meyer et al. (2013), KNApSAcK Database


Phytotoxin_number: T206
Phytotoxin_name: Morphine
CASRN: 57-27-2
Major_plant_genus: Papaver
PSM_class: Alkaloid, Isoquinoline alkaloid, Benzylisoquinoline alkaloid, Opium alkaloid
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Stereo_SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O
Molecular_formula: C17H19NO3
References:
Duke and Williams (1977), Yoshimatsu et al. (2005), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T241
Phytotoxin_name: (+)-Coniine
CASRN: 458-88-8
Major_plant_genus: Aethusa, Conium
PSM_class: Alkaloid, Piperidine alkaloid
InChIKey: NDNUANOUGZGEPO-QMMMGPOBSA-N
Stereo_SMILES: CCC[C@H]1CCCCN1
Molecular_formula: C8H17N
References:
Lopez et al. (1999), Vetter (2004), Beyer et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T242
Phytotoxin_name: (+)-N-Methylconiine
CASRN: 35305-13-6
Major_plant_genus: Conium
PSM_class: Alkaloid, Piperidine alkaloid
InChIKey: CUBHREGSQFAWDJ-VIFPVBQESA-N
Stereo_SMILES: CCC[C@H]1CCCCN1C
Molecular_formula: C9H19N
References:
Lopez et al. (1999), Vetter (2004), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T254
Phytotoxin_name: Pinidine
CASRN: 501-02-0
Major_plant_genus: Abies, Pinus
PSM_class: Alkaloid, Piperidine alkaloid
InChIKey: CXQRNYIKPJXYLU-ZHBVTVBMSA-N
Stereo_SMILES: C/C=C/[C@H]1CCC[C@H](N1)C
Molecular_formula: C9H17N
References:
Stermitz et al. (1994), Gearson and Kelsey (2004), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T261
Phytotoxin_name: Pelletierine (Isopelletierine)
CASRN: 539-00-4
Major_plant_genus: Punica, Sedum
PSM_class: Alkaloid, Piperidine alkaloid
InChIKey: JEIZLWNUBXHADF-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC(=O)CC1CCCCN1
Molecular_formula: C8H15NO
References:
Stevens et al. (1992), Kim et al. (1996), Vidal et al. (2003), Lansky and Newman (2007), Sanchez-Lamar et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2010), KNApSAcK Database


Phytotoxin_number: T263
Phytotoxin_name: Pseudopelletierine
CASRN: 552-70-5
Major_plant_genus: Punica
PSM_class: Alkaloid, Piperidine alkaloid
InChIKey: RHWSKVCZXBAWLZ-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CN1C2CCCC1CC(=O)C2
Molecular_formula: C9H15NO
References:
Vidal et al. (2003), Lansky and Newman (2007), Sanchez-Lamar et al. (2008), EFSA Report (2010), KNApSAcK Database


Phytotoxin_number: T277
Phytotoxin_name: alpha-Obscurine
CASRN: 596-55-4
Major_plant_genus: Huperzia, Lycopodium
PSM_class: Alkaloid, Piperidine alkaloid
InChIKey: HXJHQEWSHQXRPH-IPJQOSJUSA-N
Stereo_SMILES: C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
Molecular_formula: C17H26N2O
References:
Ma and Gand (2004), Staerk et al. (2004), Ma et al. (2007), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T282
Phytotoxin_name: Theacrin
CASRN: 2309-49-1
Major_plant_genus: Coffea
PSM_class: Alkaloid, Purine alkaloid, methylxanthine alkaloid
InChIKey: QGDOQULISIQFHQ-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C
Molecular_formula: C9H12N4O3
References:
Teuscher and Lindequist (2010), Roth et al. (2012), Rodrigues and Bragagnolo (2013), Jeszka-Skowron et al. (2015)


Phytotoxin_number: T283
Phytotoxin_name: Caffeine
CASRN: 58-08-2
Major_plant_genus: Camellia, Coffea, Ilex, Theobroma
Additional_plant_genus: Cola
PSM_class: Alkaloid, Purine alkaloid, methylxanthine alkaloid
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Molecular_formula: C8H10N4O2
References:
Duke and Williams (1977), Eteng et al. (1997), Teuscher and Lindequist (2010), Roth et al. (2012), Rodrigues and Bragagnolo (2013), Jeszka-Skowron et al. (2015), KNApSAcK Database


Phytotoxin_number: T285
Phytotoxin_name: Theophylline (1,3-Dimethylxanthine)
CASRN: 58-55-9
Major_plant_genus: Camellia, Coffea, Theobroma
PSM_class: Alkaloid, Purine alkaloid, methylxanthine alkaloid
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Molecular_formula: C7H8N4O2
References:
Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), Rodrigues and Bragagnolo (2013), Jeszka-Skowron et al. (2015), KNApSAcK Database


Phytotoxin_number: T286
Phytotoxin_name: Paraxanthine (1,7-Dimethylxanthine)
CASRN: 611-59-6
Major_plant_genus: Coffea
PSM_class: Alkaloid, Purine alkaloid, methylxanthine alkaloid
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Molecular_formula: C7H8N4O2
References:
Teuscher and Lindequist (2010), Roth et al. (2012), Rodrigues and Bragagnolo (2013), Jeszka-Skowron et al. (2015), KNApSAcK Database


Phytotoxin_number: T292
Phytotoxin_name: (-)-Nicotine
CASRN: 54-11-5
Major_plant_genus: Asclepias, Equisetum, Huperzia, Lycopodium, Nicotiana, Sedum
PSM_class: Alkaloid, Pyridine alkaloid
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Stereo_SMILES: CN1CCC[C@H]1C2=CN=CC=C2
Molecular_formula: C10H14N2
References:
Duke and Williams (1977), Saunders and Blume (1981), Wei et al. (2005), Teuscher and Lindequist (2010), Roth et al. (2012), Cramer et al. (2015), Lian et al. (2017), KNApSAcK Database


Phytotoxin_number: T296
Phytotoxin_name: N-Methylanabasine
CASRN: 24380-92-5
Major_plant_genus: Nicotiana, Sedum
PSM_class: Alkaloid, Pyridine alkaloid
InChIKey: WHAIHNKQZOMXJJ-NSHDSACASA-N
Stereo_SMILES: CN1CCCC[C@H]1C2=CN=CC=C2
Molecular_formula: C11H16N2
References:
Saunders and Blume (1981), Stevens et al. (1992), Kim et al. (1996), Wei et al. (2005), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T308
Phytotoxin_name: Cuscohygrine
CASRN: 454-14-8
Major_plant_genus: Atropa, Brugmansia, Calystegia, Datura, Hyoscyamus, Mandragora, Nicandra, Physalis, Scopolia
PSM_class: Alkaloid, Pyrrolidine alkaloid
InChIKey: ZEBIACKKLGVLFZ-TXEJJXNPSA-N
Stereo_SMILES: CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C
Molecular_formula: C13H24N2O
References:
Zito and Leary (1966), Parr (1992), Stevens et al. (1992), Kim et al. (1996), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T312
Phytotoxin_name: Senecionine
CASRN: 130-01-8
Major_plant_genus: Adenostyles, Pericallis, Petasites, Senecio, Tussilago
Additional_plant_genus: Leucanthemum
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: HKODIGSRFALUTA-JTLQZVBZSA-N
Stereo_SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
Molecular_formula: C18H25NO5
References:
Duke and Williams (1977), Roeder (1995), Hartmann and Zimmer (1986), Dominguez et al. (2008), Teuscher and Lindequist (2010), Wiedenfeld (2011), Aydin et al. (2013), KNApSAcK Database


Phytotoxin_number: T313
Phytotoxin_name: Seneciphylline
CASRN: 480-81-9
Major_plant_genus: Adenostyles, Pericallis, Petasites, Senecio
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: FCEVNJIUIMLVML-QPSVUOIXSA-N
Stereo_SMILES: C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
Molecular_formula: C18H23NO5
References:
Roeder (1995), Hartmann and Zimmer (1986), Dominguez et al. (2008), Teuscher and Lindequist (2010), Wiedenfeld (2011), Aydin et al. (2013), KNApSAcK Database


Phytotoxin_number: T316
Phytotoxin_name: Lycopsamine
CASRN: 10285-07-1
Major_plant_genus: Anchusa, Borago, Echium, Eupatorium, Heliotropium, Lithospermum, Symphytum
Additional_plant_genus: Cerinthe, Lappula, Pulmonaria
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: SFVVQRJOGUKCEG-ZGFBFQLVSA-N
Stereo_SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
Molecular_formula: C15H25NO5
References:
Roeder (1995), Cooper et al. (1996), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T319
Phytotoxin_name: Echinatine
CASRN: 480-83-1
Major_plant_genus: Anchusa, Cynoglossum, Echium, Eupatorium, Petasites, Symphytum
Additional_plant_genus: Asperugo, Lappula
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: SFVVQRJOGUKCEG-DNVSUFBTSA-N
Stereo_SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
Molecular_formula: C15H25NO5
References:
Roeder (1995), van Dam et al. (1995), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), clinitox.ch


Phytotoxin_number: T320
Phytotoxin_name: Curassavine
CASRN: 68385-70-6
Major_plant_genus: Anchusa
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: VBLBKKUAYMFOAG-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
Molecular_formula: C16H29NO4
References:
Roeder (1995), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), El-Shazly and Wink (2014)


Phytotoxin_number: T322
Phytotoxin_name: Amabiline
CASRN: 17958-43-9
Major_plant_genus: Borago, Eupatorium
Additional_plant_genus: Asperugo
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: DRVWTOSBCBKXOR-WHOFXGATSA-N
Stereo_SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
Molecular_formula: C15H25NO4
References:
Roeder (1995), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T324
Phytotoxin_name: 7-Acetylintermedine
CASRN: 74243-01-9
Major_plant_genus: Borago, Symphytum
Additional_plant_genus: Lappula, Pulmonaria
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: RKDOFSJTBIDAHX-CYHLAULCSA-N
Stereo_SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
Molecular_formula: C17H27NO6
References:
Roeder (1995), Cooper et al. (1996), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T327
Phytotoxin_name: Heliosupine
CASRN: 32728-78-2
Major_plant_genus: Cynoglossum, Echium, Myosotis, Symphytum
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: HRSGCYGUWHGOPY-UKLMUADPSA-N
Stereo_SMILES: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O
Molecular_formula: C20H31NO7
References:
Roeder (1995), van Dam et al. (1995), El-Shazly et al. (1996), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T328
Phytotoxin_name: Rinderine
CASRN: 6029-84-1
Major_plant_genus: Cynoglossum, Eupatorium
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: SFVVQRJOGUKCEG-ZRQNBYAXSA-N
Stereo_SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
Molecular_formula: C15H25NO5
References:
Roeder (1995), van Dam et al. (1995), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T329
Phytotoxin_name: Lasiocarpine (7-Angelyleuropine)
CASRN: 303-34-4
Major_plant_genus: Cynoglossum, Heliotropium, Symphytum
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: QHOZSLCIKHUPSU-LPLKQDONSA-N
Stereo_SMILES: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
Molecular_formula: C21H33NO7
References:
Duke and Williams (1977), Roeder (1995), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T334
Phytotoxin_name: Echimidine
CASRN: 520-68-3
Major_plant_genus: Echium, Symphytum
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: HRSGCYGUWHGOPY-LYHHMGRNSA-N
Stereo_SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
Molecular_formula: C20H31NO7
References:
Roeder (1995), El-Shazly et al. (1996), Teuscher and Lindequist (2010), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T342
Phytotoxin_name: Heliotrine
CASRN: 303-33-3
Major_plant_genus: Heliotropium
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: LMFKRLGHEKVMNT-UJDVCPFMSA-N
Stereo_SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
Molecular_formula: C16H27NO5
References:
Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T346
Phytotoxin_name: Senkirkine
CASRN: 2318-18-5
Major_plant_genus: Homogyne, Petasites, Senecio, Tussilago
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: HPDHKHMHQGCNPE-QLJRNOHWSA-N
Stereo_SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
Molecular_formula: C19H27NO6
References:
Roeder (1995), Hartmann and Zimmer (1986), Teuscher and Lindequist (2010), Aydin et al. (2013), KNApSAcK Database


Phytotoxin_number: T354
Phytotoxin_name: Symphytine
CASRN: 22571-95-5
Major_plant_genus: Myosotis, Symphytum
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: MVWPTZQHBOWRTF-SMLWLWDZSA-N
Stereo_SMILES: C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
Molecular_formula: C20H31NO6
References:
Roeder (1995), Cooper et al. (1996), Teuscher and Lindequist (2010), El-Shazly and Wink (2014), KNApSAcK Database


Phytotoxin_number: T359
Phytotoxin_name: Riddelline
CASRN: 23246-96-0
Major_plant_genus: Pericallis, Senecio
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: SVCNNZDUGWLODJ-RAYFHMIRSA-N
Stereo_SMILES: C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
Molecular_formula: C18H23NO6
References:
Duke and Williams (1977), Roeder (1995), Dominguez et al. (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T360
Phytotoxin_name: Retrorsine
CASRN: 480-54-6
Major_plant_genus: Pericallis, Senecio
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: BCJMNZRQJAVDLD-CQRYIUNCSA-N
Stereo_SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
Molecular_formula: C18H25NO6
References:
Duke and Williams (1977), Roeder (1995), Hartmann and Zimmer (1986), Dominguez et al. (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T362
Phytotoxin_name: Integerrimine
CASRN: 480-79-5
Major_plant_genus: Petasites, Senecio
PSM_class: Alkaloid, Pyrrolizidine alkaloid
InChIKey: HKODIGSRFALUTA-IKZAEVNJSA-N
Stereo_SMILES: C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
Molecular_formula: C18H25NO5
References:
Roeder (1995), Hartmann and Zimmer (1986), Teuscher and Lindequist (2010), Wiedenfeld (2011), Aydin et al. (2013), KNApSAcK Database


Phytotoxin_number: T383
Phytotoxin_name: gamma-Fagarine
CASRN: 524-15-2
Major_plant_genus: Dictamnus, Ruta
PSM_class: Alkaloid, Quinoline alkaloid
InChIKey: KFBCTNNQFGONHB-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3
Molecular_formula: C13H11NO3
References:
Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), Lv et al. (2015), KNApSAcK Database


Phytotoxin_number: T397
Phytotoxin_name: (-)-Sparteine
CASRN: 90-39-1
Major_plant_genus: Chamaecytisus, Cytisus, Genista, Laburnum, Lupinus, Spartium
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: SLRCCWJSBJZJBV-ZQDZILKHSA-N
Stereo_SMILES: C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4
Molecular_formula: C15H26N2
References:
Wink and Roemer (1986), Greinwald et al. (1990), Wink et al. (1995), Gresser et al. (1996), Luczkiewiczet al. (2004), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T398
Phytotoxin_name: (+)-Sparteine (Pachycarpine)
CASRN: 492-08-0
Major_plant_genus: Chamaecytisus, Genista
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: SLRCCWJSBJZJBV-TUVASFSCSA-N
Stereo_SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4
Molecular_formula: C15H26N2
References:
Wink and Roemer (1986), Luczkiewicz et al. (2004), Martins et al. (2005), Teuscher and Lindequist (2010), Roth et al. (2012), Roth et al. (2012)


Phytotoxin_number: T404
Phytotoxin_name: (+)-Lupanine
CASRN: 4356-43-8
Major_plant_genus: Chamaecytisus, Cytisus, Genista, Laburnum, Lupinus, Spartium, Ulex
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: JYIJIIVLEOETIQ-XDQVBPFNSA-N
Stereo_SMILES: C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O
Molecular_formula: C15H24N2O
References:
Wink and Roemer (1986), Greinwald et al. (1990), Wink et al. (1995), Gresser et al. (1996), Luczkiewicz et al. (2004), Martins et al. (2005), Teuscher and Lindequist (2010), Hornoy et al. (2012), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T405
Phytotoxin_name: 5,6-Dehydrolupanine
CASRN: 32101-29-4
Major_plant_genus: Cytisus, Laburnum, Lupinus, Spartium, Ulex
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: GSQQGCZVTAUICD-AGIUHOORSA-N
Stereo_SMILES: C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O
Molecular_formula: C15H22N2O
References:
Greinwald et al. (1990), Gresser et al. (1996), Teuscher and Lindequist (2010), Hornoy et al. (2012), KNApSAcK Database


Phytotoxin_number: T408
Phytotoxin_name: (+)-13alpha-Hydroxylupanine
CASRN: 15358-48-2
Major_plant_genus: Cytisus, Lupinus
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: JVYKIBAJVKEZSQ-VJTDZRGJSA-N
Stereo_SMILES: C1C[C@@H]2[C@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
Molecular_formula: C15H24N2O2
References:
Wink et al. (1995), Gresser et al. (1996), Luczkiewicz et al. (2004), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T416
Phytotoxin_name: (-)-Anagyrine
CASRN: 486-89-5
Major_plant_genus: Chamaecytisus, Cytisus, Genista, Laburnum, Lupinus, Spartium, Ulex
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: FQEQMASDZFXSJI-JHJVBQTASA-N
Stereo_SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O
Molecular_formula: C15H20N2O
References:
Greinwald et al. (1990), Wink et al. (1995), Wink and Roemer (1986), Gresser et al. (1996), Martins et al. (2005), Belsito et al. (2008), Teuscher and Lindequist (2010), Hornoy et al. (2012), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T417
Phytotoxin_name: (-)-Cytisine
CASRN: 485-35-8
Major_plant_genus: Chamaecytisus, Genista, Laburnum, Sophora, Spartium, Ulex
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Stereo_SMILES: C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
Molecular_formula: C11H14N2O
References:
Duke and Williams (1977), Greinwald et al. (1990), Luczkiewicz et al. (2004), Martins et al. (2005), Beyer et al. (2009), Musshoff and Madea (2009), Teuscher and Lindequist (2010), Hornoy et al. (2012), Roth et al. (2012), Ng et al. (2013), KNApSAcK Database


Phytotoxin_number: T418
Phytotoxin_name: N-Methylcytisine
CASRN: 486-86-2
Major_plant_genus: Chamaecytisus, Genista, Laburnum, Sophora, Spartium, Ulex
PSM_class: Alkaloid, Quinolizidine alkaloid
InChIKey: CULUKMPMGVXCEI-VHSXEESVSA-N
Stereo_SMILES: CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
Molecular_formula: C12H16N2O
References:
Wink and Roemer (1986), Greinwald et al. (1990), Luczkiewicz et al. (2004), Martins et al. (2005), Belsito et al. (2008), Teuscher and Lindequist (2010), Hornoy et al. (2012), Roth et al. (2012), Ng et al. (2013), KNApSAcK Database


Phytotoxin_number: T451
Phytotoxin_name: Vanilloylzygadenine
CASRN: 67370-01-8
Major_plant_genus: Anticlea
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NIEIJAOPLMFSMK-OYYCYGOVSA-N
Molecular_formula: C35H49NO10
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@@]5(CC4C3CN2C1)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)O)OC)O)C)O)O)O)(C)O


Phytotoxin_number: T453
Phytotoxin_name: Protoveratridine
CASRN: 465-78-1
Major_plant_genus: Anticlea, Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: SGTJIQOCQLGWBX-FXWKDPFOSA-N
Molecular_formula: C32H51NO9
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CC[C@@H](C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@@H]4[C@@H](C3)O)O)O)O)(C)O)C)O)C


Phytotoxin_number: T464
Phytotoxin_name: Imperialine
CASRN: 61825-98-7
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: IQDIERHFZVCNRZ-LRCDAWNTSA-N
Molecular_formula: C27H43NO3
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O

References:
Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T465
Phytotoxin_name: Delavine
CASRN: 98243-57-3
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NEMWYOKGHGSVSC-MSSYMPDSSA-N
Molecular_formula: C27H45NO2
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C


Phytotoxin_number: T466
Phytotoxin_name: Forticine
CASRN: 471848-48-8
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NEMWYOKGHGSVSC-MEJCXAHJSA-N
Molecular_formula: C27H45NO2
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C


Phytotoxin_number: T467
Phytotoxin_name: Impericine
CASRN: 471843-45-5
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: BSHYJFKVJJHKEM-YHIXLZKYSA-N
Molecular_formula: C27H43NO3
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CN2C[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]4C[C@@H]([C@@H]3[C@H]([C@@H]2C=C1)C)O)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O


Phytotoxin_number: T468
Phytotoxin_name: Verticine (Peimine)
CASRN: 23496-41-5
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: IUKLSMSEHKDIIP-BZMYINFQSA-N
Molecular_formula: C27H45NO3
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O

References:
Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T469
Phytotoxin_name: Verticinone
CASRN: 18059-10-4
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: IQDIERHFZVCNRZ-YUYPDVIUSA-N
Molecular_formula: C27H43NO3
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O


Phytotoxin_number: T472
Phytotoxin_name: Isoverticine
CASRN: 23496-43-7
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: IUKLSMSEHKDIIP-RZNVUHDWSA-N
Molecular_formula: C27H45NO3
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O


Phytotoxin_number: T473
Phytotoxin_name: Pemissine
CASRN: 19773-24-1
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: KYELXPJVGNZIGC-GKFGJCLESA-N
Molecular_formula: C27H41NO3
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1


Phytotoxin_number: T474
Phytotoxin_name: Ebeiedine
CASRN: 25650-70-8
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NEMWYOKGHGSVSC-DZYYLIMLSA-N
Molecular_formula: C27H45NO2
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C


Phytotoxin_number: T475
Phytotoxin_name: Eduardine
CASRN: 25650-68-4
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: MWBJDDYEYGDWCZ-UWGLCIHQSA-N
Molecular_formula: C27H43NO2
References: Ding et al. (1996), Li et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C


Phytotoxin_number: T476
Phytotoxin_name: Impranine
CASRN: 571167-90-3
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: YWTDTKWYDRWAKX-BDHLFTEASA-N
Molecular_formula: C28H45NO2
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@@H]4[C@@H]([C@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C


Phytotoxin_number: T477
Phytotoxin_name: Dihydroimpranine
CASRN: 571167-91-4
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: WMVFFRXSRDHDPV-LEIMWKHHSA-N
Molecular_formula: C28H47NO2
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@H]([C@@H](C)[C@@H]2C=C[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@]5(C)[C@H]4C[C@@]3(C)C2)O)O)N(C)C1


Phytotoxin_number: T485
Phytotoxin_name: Spiropachysine
CASRN: 19587-41-8
Major_plant_genus: Pachysandra
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: SLGWGPQWJRVPAD-PZOAWPBASA-N
Molecular_formula: C31H46N2O
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C


Phytotoxin_number: T487
Phytotoxin_name: Protoveratrine A
CASRN: 143-57-7
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: HYTGGNIMZXFORS-MGYKWWNKSA-N
Molecular_formula: C41H63NO14
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006), KNApSAcK Database
Stereo_SMILES:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O


Phytotoxin_number: T488
Phytotoxin_name: Protoveratrine B
CASRN: 124-97-0
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: BFLXOMFFVWQPAZ-CEEVVQPDSA-N
Molecular_formula: C41H63NO15
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006), KNApSAcK Database
Stereo_SMILES:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O


Phytotoxin_number: T489
Phytotoxin_name: Zygadenine
CASRN: 545-45-9
Major_plant_genus: Anticlea, Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NPNDUIMQBJIGQS-IDFKWMMPSA-N
Molecular_formula: C27H43NO7
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O

References:
Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T490
Phytotoxin_name: Germitetrine
CASRN: 465-75-8
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: KBGNYIWYDYVUFP-KLJFEWTOSA-N
Molecular_formula: C41H63NO14
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)O)C)OC(=O)C)O)O


Phytotoxin_number: T491
Phytotoxin_name: Neogermitrine
CASRN: 508-66-7
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: ZRZLKBPAQMKVJY-FAPMBQQVSA-N
Molecular_formula: C36H55NO11
References: Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O


Phytotoxin_number: T492
Phytotoxin_name: O-Acetyljervine
CASRN: 17009-03-9
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: JZUCJYFWBDCEME-CXKDDGKJSA-N
Molecular_formula: C29H41NO4
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)N(C1)C(=O)C


Phytotoxin_number: T495
Phytotoxin_name: Veratvirine (1-Hydroxy-5,6-dihydro-jervin)
CASRN: 154067-32-0
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: RGTMFUMMFMNSOX-HYHDOKNVSA-N
Molecular_formula: C27H41NO4
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](C[C@@H]([C@@]6([C@H]5C(=O)C4=C3C)C)O)O)C)NC1


Phytotoxin_number: T496
Phytotoxin_name: Neojerminalanine
CASRN: 182693-36-3
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: RCDFKDXMJYWZIU-FBAKCHPYSA-N
Molecular_formula: C39H61NO13
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](C[C@@H]7OC(=O)C)OC(=O)C(C)(CC)O)O)C)O)O)O


Phytotoxin_number: T500
Phytotoxin_name: Jervine
CASRN: 469-59-0
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: CLEXYFLHGFJONT-DNMILWOZSA-N
Stereo_SMILES: C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
Molecular_formula: C27H39NO3
References:
Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006), KNApSAcK Database


Phytotoxin_number: T501
Phytotoxin_name: Pseudojervine
CASRN: 36069-05-3
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: HYDDDNUKNMMWBD-VPLHBGEQSA-N
Molecular_formula: C33H49NO8
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1


Phytotoxin_number: T502
Phytotoxin_name: Veratroylzygadenine
CASRN: 31329-58-5
Major_plant_genus: Anticlea, Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: LQZYJVWXEFXUJG-QVMLKMJVSA-N
Molecular_formula: C36H51NO10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O


Phytotoxin_number: T503
Phytotoxin_name: Zygacine
CASRN: 2777-79-9
Major_plant_genus: Anticlea, Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: IGDRXLIXNAWBBF-JRLIYKMQSA-N
Molecular_formula: C29H45NO8
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)OC(=O)C)C)(C)O


Phytotoxin_number: T504
Phytotoxin_name: Rubijervine (Rubigervine)
CASRN: 79-58-3
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: AANKDJLVHZQCFG-KVHNBARJSA-N
Molecular_formula: C27H43NO2
References: Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C


Phytotoxin_number: T505
Phytotoxin_name: Isorubijervine
CASRN: 468-45-1
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NMFWDNZLNHRNAT-SBEAXSITSA-N
Molecular_formula: C27H43NO2
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CO)C


Phytotoxin_number: T506
Phytotoxin_name: Verussurine
CASRN: 214046-03-4
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: MHQPNCBMPCWYOY-BXFKSJAZSA-N
Molecular_formula: C43H61NO13
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)OC(=O)C)O)O


Phytotoxin_number: T507
Phytotoxin_name: Germerine
CASRN: 63951-45-1
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: SGYGAUUUPXBOSA-PTSVTHRZSA-N
Molecular_formula: C37H59NO11
References: Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H](C([C@]5(C4[C@@H](C3)O)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C


Phytotoxin_number: T509
Phytotoxin_name: Rhamnoveracintine
CASRN: 110934-18-4
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: NTRZKWHATZJBLQ-FMWYOKQISA-N
Molecular_formula: C32H51NO5
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CC1=N[C@@H](CC1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O


Phytotoxin_number: T514
Phytotoxin_name: Verussurinine
CASRN: 135636-53-2
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: KBTBHGPSEWACMW-TUXHAYILSA-N
Molecular_formula: C32H51NO9
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]1O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O


Phytotoxin_number: T515
Phytotoxin_name: Germidine
CASRN: 465-77-0
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: OPCXCFMPHIBOMS-ROYCHNIZSA-N
Molecular_formula: C34H53NO10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Schep et al. (2006)
Stereo_SMILES:
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)C)O)C)O)O)O


Phytotoxin_number: T516
Phytotoxin_name: Protoverine
CASRN: 76-45-9
Major_plant_genus: Veratrum
PSM_class: Alkaloid, Steroidal alkaloid
InChIKey: CKJAABZFXLMMCS-MKKPLVDTSA-N
Molecular_formula: C27H43NO9
References: KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O


Phytotoxin_number: T517
Phytotoxin_name: alpha-Tomatine
CASRN: 17406-45-0
Major_plant_genus: Lycopersican
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: REJLGAUYTKNVJM-SGXCCWNXSA-N
Molecular_formula: C50H83NO21
References: Friedman (2004), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1


Phytotoxin_number: T518
Phytotoxin_name: beta-Tomatine
CASRN: 17406-46-1
Major_plant_genus: Lycopersican
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: DMUPZSDWJVULSC-MMQVRIEESA-N
Molecular_formula: C45H75NO17
References: Friedman (2004), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)NC1


Phytotoxin_number: T519
Phytotoxin_name: Dehydrotomatine
CASRN: 157604-98-3
Major_plant_genus: Lycopersican
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: BYMOGFTUZUEFHY-ZLBXDWPISA-N
Molecular_formula: C50H81NO21
References: Friedman (2004), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1CC[C@]2(C([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@@H](O7)CO)O[C@H]8C([C@H]([C@@H]([C@@H](O8)CO)O)O[C@H]9C([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)C)C)C)NC1


Phytotoxin_number: T520
Phytotoxin_name: alpha-Solanine
CASRN: 20562-02-1
Major_plant_genus: Lycopersican, Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: ZGVSETXHNHBTRK-OTYSSXIJSA-N
Molecular_formula: C45H73NO15
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C

References:
Schreiber et al. (1968), Friedman (2004), Hoerger et al. (2009), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T521
Phytotoxin_name: Tomatidine
CASRN: 77-59-8
Major_plant_genus: Lycopersican
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: XYNPYHXGMWJBLV-VXPJTDKGSA-N
Molecular_formula: C27H45NO2
References: Friedman (2004), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1


Phytotoxin_number: T522
Phytotoxin_name: Solanidine
CASRN: 80-78-4
Major_plant_genus: Solanum, Veratrum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: JVKYZPBMZPJNAJ-OQFNDJACSA-N
Molecular_formula: C27H43NO
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C

References:
Schreiber (1968), Dinan et al. (2001), Hoerger et al. (2009), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T523
Phytotoxin_name: alpha-Solamarine
CASRN: 20318-30-3
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: QCTMYNGDIBTNSK-AQZQQWEISA-N
Molecular_formula: C45H73NO16
References: Schreiber (1968), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1


Phytotoxin_number: T524
Phytotoxin_name: beta-Solamarine
CASRN: 3671-38-3
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: MBWUSSKCCUMJHO-SXCAMOPPSA-N
Molecular_formula: C45H73NO15
References: Schreiber (1968), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1


Phytotoxin_number: T525
Phytotoxin_name: gamma-Solamarine
CASRN: 11034-34-7
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: KRQDMAXNTWLTDZ-LRHBBOIQSA-N
Molecular_formula: C39H63NO11
References: Schreiber (1968), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1


Phytotoxin_number: T526
Phytotoxin_name: Solamargine
CASRN: 20311-51-7
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: MBWUSSKCCUMJHO-ZGXDEBHDSA-N
Molecular_formula: C45H73NO15
References: Schreiber (1968), Eltayeb et al. (1997), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1


Phytotoxin_number: T527
Phytotoxin_name: Solasonine
CASRN: 19121-58-5
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: QCTMYNGDIBTNSK-NJWQQIEESA-N
Molecular_formula: C45H73NO16
References: Schreiber (1968), Eltayeb et al. (1997), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1


Phytotoxin_number: T528
Phytotoxin_name: alpha-Chaconine
CASRN: 20562-03-2
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: TYNQWWGVEGFKRU-AJDPQWBVSA-N
Molecular_formula: C45H73NO14
References: Schreiber (1968), Hoerger et al. (2009), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C


Phytotoxin_number: T529
Phytotoxin_name: beta1-Chaconine
CASRN: 472-51-5
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: ZLSYCIYRYZUJCZ-MTXMLOAPSA-N
Molecular_formula: C39H63NO10
References: Schreiber (1968), Hoerger et al. (2009), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C


Phytotoxin_number: T530
Phytotoxin_name: beta2-Chaconine
CASRN: 469-14-7
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: IBVPROGUDFDQRN-PZFYPTLZSA-N
Molecular_formula: C39H63NO10
References: Schreiber (1968), Hoerger et al. (2009), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CCC5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C


Phytotoxin_number: T531
Phytotoxin_name: gamma-Chaconine
CASRN: 511-36-4
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside
InChIKey: IDGKMGZVTKHZDA-OSCYGWHCSA-N
Molecular_formula: C33H53NO6
References: Schreiber (1968), Hoerger et al. (2009), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C


Phytotoxin_number: T532
Phytotoxin_name: Soladulcidine
CASRN: 511-98-8
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: XYNPYHXGMWJBLV-MFRNJXNGSA-N
Molecular_formula: C27H45NO2
References: Schreiber (1968), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1


Phytotoxin_number: T533
Phytotoxin_name: Solasodine
CASRN: 126-17-0
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: KWVISVAMQJWJSZ-VKROHFNGSA-N
Molecular_formula: C27H43NO2
References: Schreiber (1968), Eltayeb et al. (1997), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1


Phytotoxin_number: T534
Phytotoxin_name: Tomatidenol
CASRN: 546-40-7
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: KWVISVAMQJWJSZ-HOFADDDFSA-N
Molecular_formula: C27H43NO2
References: Schreiber (1968), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1CC[C@]2([C@@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1


Phytotoxin_number: T535
Phytotoxin_name: N-Methylsolasodine
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: RPNUGHPOPSPHKR-XMSHHSNWSA-N
Molecular_formula: C28H45NO2
References: Schreiber (1968), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C


Phytotoxin_number: T536
Phytotoxin_name: Solanocapsine
CASRN: 639-86-1
Major_plant_genus: Solanum
PSM_class: Alkaloid, Steroidal alkaloid, Steroidal alkaloid glycoside aglycone
InChIKey: ZPTJKUUQUDRHTL-QAQRTNARSA-N
Molecular_formula: C27H46N2O2
References: Schreiber (1968), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O


Phytotoxin_number: T537
Phytotoxin_name: Lycoctonine (Royline)
CASRN: 26000-17-9
Major_plant_genus: Aconitum, Consolida, Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: YOTUXHIWBVZAJQ-YAEAOFIFSA-N
Molecular_formula: C25H41NO7
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO

References:
Reina and Gonzalez-Coloma (2007) Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T538
Phytotoxin_name: Neoline (Bullatine B)
CASRN: 466-26-2
Major_plant_genus: Aconitum, Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: XRARAKHBJHWUHW-QVUBZLTISA-N
Molecular_formula: C24H39NO6
References: Diaz et al. (1999), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC


Phytotoxin_number: T539
Phytotoxin_name: Aconitine
CASRN: 302-27-2
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: XFSBVAOIAHNAPC-XTHSEXKGSA-N
Molecular_formula: C34H47NO11
Stereo_SMILES:
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC

References:
Reina and Gonzalez-Coloma (2007), Beyer et al. (2009), Teuscher and Lindequist (2010), Ng et al. (2013), KNApSAcK Database


Phytotoxin_number: T540
Phytotoxin_name: Aconine
CASRN: 509-20-6
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: SQMGCPHFHQGPIF-JIOYIOPFSA-N
Molecular_formula: C25H41NO9
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC


Phytotoxin_number: T541
Phytotoxin_name: Benzoylaconine
CASRN: 466-24-0
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: DHJXZSFKLJCHLH-KYSNEVMMSA-N
Molecular_formula: C32H14NO10
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC


Phytotoxin_number: T542
Phytotoxin_name: Mesaconitine
CASRN: 2752-64-9
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: XUHJBXVYNBQQBD-TUWOXVOMSA-N
Molecular_formula: C33H45NO11
Stereo_SMILES:
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC

References:
Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013), KNApSAcK Database


Phytotoxin_number: T543
Phytotoxin_name: Mesaconine
CASRN: 6792-09-2
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: GQRPJUIKGLHLLN-VSTHTWNCSA-N
Molecular_formula: C24H39NO9
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC


Phytotoxin_number: T544
Phytotoxin_name: Benzoylmesaconine
CASRN: 63238-67-5
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: PULWZCUZNRVAHT-IJNXHYLPSA-N
Molecular_formula: C31H43NO10
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC


Phytotoxin_number: T545
Phytotoxin_name: Hypaconitine
CASRN: 6900-87-4
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: FIDOCHXHMJHKRW-VHQVDBNASA-N
Molecular_formula: C33H45NO10
Stereo_SMILES:
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC

References:
Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013), KNApSAcK Database


Phytotoxin_number: T546
Phytotoxin_name: Hypaconine
CASRN: 63238-68-6
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: BQTYHFZQSAKNQU-WIGGLDDKSA-N
Molecular_formula: C24H39NO8
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC


Phytotoxin_number: T547
Phytotoxin_name: Benzoylhypaconine
CASRN: 63238-66-4
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: MDFCJNFOINXVSU-SQZQQIIISA-N
Molecular_formula: C31H43NO9
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC


Phytotoxin_number: T551
Phytotoxin_name: Hokbusine A
CASRN: 86500-43-8
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: GPKLKIFNFCDMHE-KYSNEVMMSA-N
Molecular_formula: C32H45NO10
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC


Phytotoxin_number: T552
Phytotoxin_name: Senbusine C (Fuziline)
CASRN: 80665-72-1
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: FPECZWKKKKZPPP-NIYPSSDPSA-N
Molecular_formula: C24H39NO7
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC


Phytotoxin_number: T553
Phytotoxin_name: Yunaconitine
CASRN: 70578-24-4
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: LLEMSCWAKNQHHA-SQJQOUDQSA-N
Molecular_formula: C35H49NO11
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC


Phytotoxin_number: T554
Phytotoxin_name: Talatisamine
CASRN: 20501-56-8
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: BDCURAWBZJMFIK-FLDLCTCNSA-N
Molecular_formula: C24H39NO5
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC


Phytotoxin_number: T555
Phytotoxin_name: 14-O-Acetyl-talatisamine
CASRN: 71239-55-9
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: ZHYCSYOPFIUANO-LTPKDCRKSA-N
Molecular_formula: C26H41NO6
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)COC


Phytotoxin_number: T557
Phytotoxin_name: Lappaconitine
CASRN: 32854-75-4
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: NWBWCXBPKTTZNQ-BAERZWJTSA-N
Molecular_formula: C32H44N2O8
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C


Phytotoxin_number: T558
Phytotoxin_name: Septentrionine
CASRN: 70553-63-8
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: PXDSODACKDGKHO-MOEGOFPBSA-N
Molecular_formula: C38H54N2O11
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC


Phytotoxin_number: T559
Phytotoxin_name: Lycaconitine
CASRN: 25867-19-0
Major_plant_genus: Aconitum
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: KFXVNXQXPRPLQA-CPIHIRBUSA-N
Molecular_formula: C36H48N2O10
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O


Phytotoxin_number: T561
Phytotoxin_name: Delpheline
CASRN: 509-28-4
Major_plant_genus: Consolida, Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: QZRLLIOCIZLBGL-YAEAOFIFSA-N
Molecular_formula: C25H39NO6
References: Yunusov (1991), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)C


Phytotoxin_number: T562
Phytotoxin_name: Deltaline
CASRN: 6836-11-9
Major_plant_genus: Consolida, Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: DTTPWCNKTMQMTE-DZZCPBQSSA-N
Molecular_formula: C27H41NO8
References: Yunusov (1991), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C


Phytotoxin_number: T563
Phytotoxin_name: Delphinine
CASRN: 561-07-9
Major_plant_genus: Consolida, Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: REVYTWNGZDPRKE-UWZYQZSNSA-N
Molecular_formula: C33H45NO9
Stereo_SMILES:
CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC

References:
Diaz et al. (1999), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T564
Phytotoxin_name: Anthranoyllycoctonine
CASRN: 22413-78-1
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: NNDHDYDFEDRMGH-CAEIVAEBSA-N
Molecular_formula: C32H46N2O8
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N


Phytotoxin_number: T565
Phytotoxin_name: Delcosine
CASRN: 545-56-2
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: BMZNJVXOLCBDPZ-AXCJZLSHSA-N
Molecular_formula: C24H39NO7
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC

References:
Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T566
Phytotoxin_name: Delsoline
CASRN: 509-18-2
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: JVBLTQQBEQQLEV-DIZROUMASA-N
Molecular_formula: C25H41NO7
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC


Phytotoxin_number: T567
Phytotoxin_name: Consolidine
CASRN: 181798-46-9
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: PABNTGUVPKRNRM-JOPURWDVSA-N
Molecular_formula: C25H41NO7
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)O)O)COC


Phytotoxin_number: T568
Phytotoxin_name: Ajacine
CASRN: 509-17-1
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: NUXFDCYXMLVOFU-AYBRVATOSA-N
Molecular_formula: C34H48N2O9
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C


Phytotoxin_number: T569
Phytotoxin_name: Delphisine
CASRN: 1399-07-1
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: HRNMOJZLZGYPOJ-PQJDTJHCSA-N
Molecular_formula: C28H43NO8
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)C)OC)O)COC


Phytotoxin_number: T570
Phytotoxin_name: Gigactonine
CASRN: 65967-20-6
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: DKODPYKVVJKLFU-FCXNFKKQSA-N
Molecular_formula: C24H39NO7
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)CO


Phytotoxin_number: T571
Phytotoxin_name: Pubescenine
CASRN: 116339-93-6
Major_plant_genus: Consolida
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: HINPWIIQKPVUTQ-RSVFADDUSA-N
Molecular_formula: C26H41NO8
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)COC


Phytotoxin_number: T572
Phytotoxin_name: Elatine
CASRN: 26000-16-8
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: KOWWOODYPWDWOJ-LVBPXUMQSA-N
Molecular_formula: C38H50N2O10
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C


Phytotoxin_number: T573
Phytotoxin_name: Methyllycaconitin
CASRN: 1356-60-1
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: XLTANAWLDBYGFU-VTLKBQQISA-N
Molecular_formula: C37H50N2O10
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C

References:
Panter et al. (2002), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T574
Phytotoxin_name: Delelatine
CASRN: 119371-58-3
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: RLBOHEVJVBXZQZ-AXCJZLSHSA-N
Molecular_formula: C24H37NO6
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)OC)C


Phytotoxin_number: T575
Phytotoxin_name: Eldelidine
CASRN: 6836-10-8
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: GLMFFCVWRKKBJB-ZVAWHEGMSA-N
Molecular_formula: C25H39NO7
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)O)OC)C


Phytotoxin_number: T576
Phytotoxin_name: Elatidine
CASRN: 466-27-3
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: XZSQNXIGZNSTEE-FQCWPTJPSA-N
Molecular_formula: C26H41NO7
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)CO


Phytotoxin_number: T577
Phytotoxin_name: Elasine
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: FMXCPANAUUDARO-BYXPRBKVSA-N
Molecular_formula: C26H39NO8
References: Yunusov (1991), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)O)OCO5)OC(=O)C)OC)C


Phytotoxin_number: T578
Phytotoxin_name: Eladine
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: IVEHCMATGFXDGI-FCXNFKKQSA-N
Molecular_formula: C24H37NO6
References: Yunusov (1991), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)O)OCO5)O)OC)C


Phytotoxin_number: T584
Phytotoxin_name: Chasmanine
CASRN: 5066-78-4
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: DBODJJZRZFZBBD-RIVIBFSZSA-N
Molecular_formula: C25H41NO6
References: Diaz et al. (1999), Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)OC)COC


Phytotoxin_number: T585
Phytotoxin_name: Nudicauline
CASRN: 99815-83-5
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: IPWQJEONCUFCOR-RNNMQTRDSA-N
Molecular_formula: C38H50N2O11
References: Yunusov (1991), Panter et al. (2002), Reina and Gonzalez-Coloma (2007), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C


Phytotoxin_number: T586
Phytotoxin_name: Deacetylnudicauline
CASRN: 119347-24-9
Major_plant_genus: Delphinium
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: GFWYSOWSJXKFFQ-ITNXDDNLSA-N
Molecular_formula: C36H48N2O10
References: Yunusov (1991), Panter et al. (2002), Reina and Gonzalez-Coloma (2007), KNApSAcK Database
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C


Phytotoxin_number: T587
Phytotoxin_name: Crassicauline A
CASRN: 79592-91-9
Major_plant_genus: Fritillaria
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: GAZDXIGXYWVWQX-IBOHHWAHSA-N
Molecular_formula: C35H49NO10
References: Reina and Gonzalez-Coloma (2007), Teuscher and Lindequist (2010), Ng et al. (2013)
Stereo_SMILES:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC


Phytotoxin_number: T594
Phytotoxin_name: Hydroxythiobinupharidine
Major_plant_genus: Nuphar
PSM_class: Alkaloid, Terpenoid alkaloid, Sesquiterpenoid alkaloid
InChIKey: GAKRXIIHJWAJNM-PPHJCHBXSA-N
Molecular_formula: C30H42N2O3S
References: Matsuda et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7


Phytotoxin_number: T595
Phytotoxin_name: 6-Hydroxythionuphlutine B
Major_plant_genus: Nuphar
PSM_class: Alkaloid, Terpenoid alkaloid, Sesquiterpenoid alkaloid
InChIKey: GAKRXIIHJWAJNM-YMIHBEBRSA-N
Molecular_formula: C30H42N2O3S
References: Matsuda et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7


Phytotoxin_number: T596
Phytotoxin_name: 6'-Hydroxythionuphlutine B
Major_plant_genus: Nuphar
PSM_class: Alkaloid, Terpenoid alkaloid, Sesquiterpenoid alkaloid
InChIKey: ZFCDKQHPFKXNGM-GKTSUCHQSA-N
Molecular_formula: C30H42N2O3S
References: Matsuda et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@H](N2[C@H]1CC[C@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)CS3)C7=COC=C7


Phytotoxin_number: T597
Phytotoxin_name: Dihydroxythiobinupharidine
CASRN: 30343-70-5
Major_plant_genus: Nuphar
PSM_class: Alkaloid, Terpenoid alkaloid, Sesquiterpenoid alkaloid
InChIKey: DYEOLAMWQVWASS-XKCSGWQSSA-N
Molecular_formula: C30H42N2O4S
References: Matsuda et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7


Phytotoxin_number: T599
Phytotoxin_name: Thiobinupharidine sulfoxide
Major_plant_genus: Nuphar
PSM_class: Alkaloid, Terpenoid alkaloid, Sesquiterpenoid alkaloid
InChIKey: RCEGLXVYHHYXSF-BPAICAEQSA-N
Molecular_formula: C30H42N2O3S
References: Matsuda et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)S(=O)C3)C7=COC=C7


Phytotoxin_number: T605
Phytotoxin_name: (-)-Hyoscyamin
CASRN: 101-31-5
Major_plant_genus: Atropa, Brugmansia, Datura, Hyoscyamus, Mandragora, Scopolia
PSM_class: Alkaloid, Tropane alkaloid
InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N
Stereo_SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3
Molecular_formula: C17H23NO3
References:
Zito and Leary (1966), Miraldi et al. (2001), Steenkamp et al. (2004), Teuscher and Lindequist (2010), Roth et al. (2012), Adamse et al. (2014), KNApSAcK Database


Phytotoxin_number: T606
Phytotoxin_name: Atropine ((+/-)-Hyoscyamin)
CASRN: 51-55-8
Major_plant_genus: Atropa, Brugmansia, Datura, Lycium, Mandragora, Scopolia
PSM_class: Alkaloid, Tropane alkaloid
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Stereo_SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
Molecular_formula: C17H23NO3
References:
Zito and Leary (1966), Duke and Williams (1977), Miraldi et al. (2001), Steenkamp et al. (2004), Adams et al. (2006), Beyer et al. (2009), Potterat (2009), Teuscher and Lindequist (2010), Roth et al. (2012), Ng et al. (2013), Adamse et al. (2014), KNApSAcK Database


Phytotoxin_number: T607
Phytotoxin_name: (-)-Scopolamin (Hyoscine)
CASRN: 51-34-3
Major_plant_genus: Atropa, Brugmansia, Datura, Hyoscyamus, Mandragora, Scopolia
PSM_class: Alkaloid, Tropane alkaloid
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Stereo_SMILES: CN1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4
Molecular_formula: C17H21NO4
References:
Zito and Leary (1966), Duke and Williams (1977), Miraldi et al. (2001), Steenkamp et al. (2004), Beyer et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), Ng et al. (2013), Adamse et al. (2014), KNApSAcK Database


Phytotoxin_number: T624
Phytotoxin_name: Calystegine A3
CASRN: 131580-36-4
Major_plant_genus: Atropa, Calystegia, Convolvulus, Physalis, Solanum
PSM_class: Alkaloid, Tropane alkaloid, Nortropane alkaloid
InChIKey: XOCBOVUINUHZJA-HDLDFLEYSA-N
Stereo_SMILES: C1C[C@]2([C@H]([C@@H](CC1N2)O)O)O
Molecular_formula: C7H13NO3
References:
Scholl et al. (2001), Skaanderup and Madsen (2002), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T633
Phytotoxin_name: Colchicine
CASRN: 64-86-8
Major_plant_genus: Colchicum, Sandersonia
PSM_class: Alkaloid, Tropolone alkaloid, Colchicine alkaloid
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Stereo_SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Molecular_formula: C22H25NO6
References:
Finnie and Van Staden (1991), Poutaraud and Girardin (2002), Ellington and Bastida (2003), Beyer et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), Ng et al. (2013), KNApSAcK Database


Phytotoxin_number: T634
Phytotoxin_name: Colchicoside
CASRN: 477-29-2
Major_plant_genus: Colchicum
PSM_class: Alkaloid, Tropolone alkaloid, Colchicine alkaloid
InChIKey: UXAFRQPVHYZDED-ZZEDUEFDSA-N
Molecular_formula: C27H33NO11
Stereo_SMILES:
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

References:
Poutaraud and Girardin (2002), Ellington and Bastida (2003), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T645
Phytotoxin_name: Capsaicin
CASRN: 404-86-4
Major_plant_genus: Capsicum
PSM_class: Amine, Capsaicinoids
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Stereo_SMILES: CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Molecular_formula: C18H27NO3
References:
Diaz et al. (2004), Sanatombi and Sharma (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T655
Phytotoxin_name: Histamine
CASRN: 51-45-6
Major_plant_genus: Spinacia, Tamus, Urtica
PSM_class: Amine, Imidazolylalkylamine
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=C(NC=N1)CCN
Molecular_formula: C5H9N3
References:
Duke and Williams (1977), Schmidt and Moult (1983), Fu et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T658
Phytotoxin_name: Serotonin
CASRN: 50-67-9
Major_plant_genus: Actinidia, Lycopersicon, Punica, Urtica
Additional_plant_genus: Phaseolus, Pisum, Prunus
PSM_class: Amine, Indolylalkylamine
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Molecular_formula: C10H12N2O
References:
Duke and Williams (1977), Fu et al. (2006), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T662
Phytotoxin_name: Mescaline
CASRN: 54-04-6
Major_plant_genus: Opuntia
PSM_class: Amine, Phenylethylamine
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=CC(=CC(=C1OC)OC)CCN
Molecular_formula: C11H17NO3
References:
Duke and Williams (1977), Stintzing and Carle (2005), Beyer et al. (2009), Teuscher and Lindequist (2010)


Phytotoxin_number: T663
Phytotoxin_name: L-Ephedrine
CASRN: 299-42-3
Major_plant_genus: Ephedra
PSM_class: Amine, Phenylethylamine
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Stereo_SMILES: C[C@@H]([C@@H](C1=CC=CC=C1)O)NC
Molecular_formula: C10H15NO
References:
Abourashed et al. (2003), Pellati and Benvenuti (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T688
Phytotoxin_name: Methiin (S-Methylcystein-sulfoxid)
CASRN: 6853-87-8
Major_plant_genus: Allium
PSM_class: Non-protein amino acid, Sulfur compound
InChIKey: ZZLHPCSGGOGHFW-KTCWOMIQSA-N
Stereo_SMILES: C[S@](=O)C[C@@H](C(=O)O)N
Molecular_formula: C4H9NO3S
References:
Block et al. (1992), Yamamato et al. (2003), Djurdjevic et al. (2004), Schmitt et al. (2005), Lanzotti (2006), Borrelli et al. (2007),  Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T693
Phytotoxin_name: Amygdalin
CASRN: 29883-15-6
Major_plant_genus: Cotoneaster, Cydonia, Eriobotrya, Malus, Prunus, Sorbus
PSM_class: Cyanogenic glycoside
InChIKey: XUCIJNAGGSZNQT-JHSLDZJXSA-N
Molecular_formula: C20H27NO11
References: Seigler (1976), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O


Phytotoxin_number: T694
Phytotoxin_name: Dhurrin
CASRN: 499-20-7
Major_plant_genus: Aquilegia, Triticum, Secale, Sorghum
Additional_plant_genus: Juncus, Thalictrum
PSM_class: Cyanogenic glycoside
InChIKey: NVLTYOJHPBMILU-YOVYLDAJSA-N
Stereo_SMILES: C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular_formula: C14H17NO7
References:
Seigler (1976), Erb et al. (1981), Vetter (2000), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T695
Phytotoxin_name: Triglochinin
CASRN: 28876-11-1
Major_plant_genus: Aquilegia, Arum
Additional_plant_genus: Campanula, Danthonia, Eleusine, Glyceria, Melica, Thalictrum, Triglochin
PSM_class: Cyanogenic glycoside
InChIKey: LABCALMTQNDOAI-PKNBYVPASA-N
Stereo_SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O
Molecular_formula: C14H17NO10
References:
Seigler (1976), Vetter (2000), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T698
Phytotoxin_name: Linamarin
CASRN: 554-35-8
Major_plant_genus: Linum, Phaseolus, Trifolium, Triticum
Additional_plant_genus: Lotononis, Lotus, Medicago, Trifolium
PSM_class: Cyanogenic glycoside
InChIKey: QLTCHMYAEJEXBT-ZEBDFXRSSA-N
Stereo_SMILES: CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular_formula: C10H17NO6
References:
Seigler (1976), Niedzwiedz-Siegien (1998), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T701
Phytotoxin_name: Neolinustatin
CASRN: 72229-42-6
Major_plant_genus: Linum
PSM_class: Cyanogenic glycoside
InChIKey: WOSYVGNDRYBQCQ-BARGLTKPSA-N
Molecular_formula: C17H29NO11
References: Niedzwiedz-Siegien (1998), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O


Phytotoxin_number: T706
Phytotoxin_name: Vicianin
CASRN: 155-57-7
Major_plant_genus: Vicia
PSM_class: Cyanogenic glycoside
InChIKey: YYYCJNDALLBNEG-GNRUMFBNSA-N
Molecular_formula: C19H25NO10
References: Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O


Phytotoxin_number: T711
Phytotoxin_name: Falcarinol
CASRN: 81203-57-8
PSM_class: Polyacetylene
InChIKey: UGJAEDFOKNAMQD-MQNTZWLQSA-N
Stereo_SMILES: CCCCCCC/C=C\CC#CC#C[C@H](C=C)O
Molecular_formula: C17H24O
Major_plant_genus:
Aegopodium, Anethum, Anthriscus, Apium, Aralia, Bunium, Chaerophyllum, Cicuta, Daucus, Hedera, Levisticum, Pastinaca, Petroselinum, Sium

References:
Crosby and Aharonson (1967), Hansen et al. (2003), Christensen and Brandt (2006), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T713
Phytotoxin_name: Falcarindiol
CASRN: 55297-87-5
PSM_class: Polyacetylene
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Stereo_SMILES: CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
Molecular_formula: C17H24O2
References: Crosby and Aharonson (1967), Christensen and Brandt (2006), Teuscher and Lindequist (2010)
Major_plant_genus:
Aegopodium, Anethum, Anthriscus, Apium, Aralia, Cicuta, Daucus, Hedera, Levisticum, Lycopersicon, Pastinaca


Phytotoxin_number: T717
Phytotoxin_name: Cicutoxin
CASRN: 505-75-9
Major_plant_genus: Cicuta
PSM_class: Polyacetylene
InChIKey: FQVNSJQTSOVRKZ-JNRDBWBESA-N
Stereo_SMILES: CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
Molecular_formula: C17H22O2
References:
Ohta et al. (1999), Christensen and Brandt (2006),Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T725
Phytotoxin_name: Oenanthotoxin
CASRN: 20311-78-8
Major_plant_genus: Oenanthe
PSM_class: Polyacetylene
InChIKey: UPXPHJXYZGEBCW-SRFVWEJJSA-N
Stereo_SMILES: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O
Molecular_formula: C17H22O2
References:
Mitchell and Routledge (1978), Christensen and Brandt (2006), Kite et al. (2006), Teuscher and Lindequist (2010), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T726
Phytotoxin_name: Dihydrooenanthotoxin
CASRN: 20312-71-4
Major_plant_genus: Oenanthe
PSM_class: Polyacetylene
InChIKey: SZYKBBPFQKNSPD-NNRSTCLESA-N
Stereo_SMILES: CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O
Molecular_formula: C17H24O2
References:
Mitchell and Routledge (1978), Kite et al. (2006), Teuscher and Lindequist (2010), EFSA Report (2012)


Phytotoxin_number: T732
Phytotoxin_name: Glucolepidin (Ethyl-GS)
CASRN: 101144-39-2
Major_plant_genus: Armoracia, Brassica
PSM_class: Glucosinolate
InChIKey: ZPFWVYNZDHOONR-GXHGQEQLSA-N
Stereo_SMILES: CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular_formula: C9H17NO9S2
References:
Kushad et al. (1999), Fahey et al. (2000), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T733
Phytotoxin_name: Sinigrin-Salt (Prop-2-enyl-GS)
CASRN: 3952-98-5
Major_plant_genus: Armoracia, Brassica, Capparis, Erysimum, Iberis, Isatis, Lepidium, Raphanus, Sisymbrium
PSM_class: Glucosinolate
InChIKey: QKFAFSGJTMHRRY-XNTWFIRCSA-M
Stereo_SMILES: C=CCC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
Molecular_formula: C10H16NO9S2K
Additional_plant_genus:
Allaria, Arabidopsis, Arabis, Barbarea, Capsella, Chorispora, Descurainia, Diplotaxis, Draba, Erucastrum, Hirschfeldia, Isatis, Rorippa, Sinapis, Thlaspi 

References:
Kushad et al. (1999), Fahey et al. (2000), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T736
Phytotoxin_name: Gluconapin (But-3-enyl-GS)
CASRN: 19041-09-9
Major_plant_genus: Armoracia, Brassica, Hesperis, Iberis, Isatis, Lepidium
PSM_class: Glucosinolate
InChIKey: PLYQBXHVYUJNQB-ZHVGPZTNSA-N
Stereo_SMILES: C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular_formula: C11H19NO9S2
Additional_plant_genus:
Alyssoides, Alyssum, Arabidopsis, Armoracia, Aurinia, Cardamine, Conringia, Descurainia, Diplotaxis, Draba, Eruca, Erucastrum, Hirschfeldia, Rapistrum, Rorippa, Sinapis

References:
Kushad et al. (1999), Fahey et al. (2000), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T744
Phytotoxin_name: Glucoerucin (4-Methylthiobutyl-GS)
CASRN: 21973-56-8
Major_plant_genus: Armoracia, Brassica, Erysimum, Hesperis, Iberis, Lepidium
PSM_class: Glucosinolate
InChIKey: GKUMMDFLKGFCKH-URYVQPGZSA-N
Stereo_SMILES: CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular_formula: C12H23NO9S3
Additional_plant_genus:
Alyssoides, Alyssum, Arabidopsis, Aurinia, Camelina, Capsella, Cheiranthus, Chorispora, Diplotaxis, Draba, Eruca, Sinapsis


Phytotoxin_number: T750
Phytotoxin_name: Glucotropaeolin (Benzyl-GS)
CASRN: 499-26-3
Major_plant_genus: Armoracia, Brassica, Lepidium, Nasturtium, Tropaeolum
PSM_class: Glucosinolate
InChIKey: QQGLQYQXUKHWPX-LPUQOGTASA-N
Stereo_SMILES: C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular_formula: C14H19NO9S2
Additional_plant_genus:
Alliaria, Arabidopcis, Coronopus, Cardamine, Diplotaxis, Erophila, Lopbularia, Nasturtium, Sinapis, Thlaspi, Tropaeolum


Phytotoxin_number: T751
Phytotoxin_name: Sinalbin (4-Hydroxybenzyl-GS)
CASRN: 20196-67-2
Additional_plant_genus: Sinapis
PSM_class: Glucosinolate
InChIKey: WWBNBPSEKLOHJU-LPUQOGTASA-N
Stereo_SMILES: C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular_formula: C14H19NO10S2
Major_plant_genus:
Brassica, Bunias, Capparis, Hesperis, Isatis, Lepidium, Nasturtium, Raphnaus, Sisymbrium, Tropaeolum


Phytotoxin_number: T753
Phytotoxin_name: Gluconasturtiin (2-Phenylethyl-GS)
CASRN: 499-30-9
Major_plant_genus: Armoracia, Brassica, Hesperis, Lepidium, Nasturtium, Raphanus
PSM_class: Glucosinolate
InChIKey: CKIJIGYDFNXSET-LFHLZQBKSA-N
Stereo_SMILES: C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular_formula: C15H21NO9S2
Additional_plant_genus:
Arabidopsis, Arabis, Biscutella, Cardamine, Diplotaxis, Hirschfeldia, Lobularia, Rorippa, Sinapis, Teedsalia


Phytotoxin_number: T755
Phytotoxin_name: Glucobrassicin (3-Indolmethyl-GS)
CASRN: 4356-52-9
Major_plant_genus: Armoracia, Brassica, Capparis, Isatis, Lepidium, Raphanus
Additional_plant_genus: Arabidopsis, Diplotaxis, Sinapis
PSM_class: Glucosinolate
InChIKey: DNDNWOWHUWNBCK-JZYAIQKZSA-N
Stereo_SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular_formula: C16H20N2O9S2
References:
Schraudolf (1989), Kushad et al. (1999), Fahey et al. (2000), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T760
Phytotoxin_name: Glucoputranjivin
CASRN: 18432-16-1
Major_plant_genus: Armoracia, Brassica, Bunias, Capparis, Lepidium, Raphanus, Sisymbrium
Additional_plant_genus: Arabis, Aurinia, Barbarea, Cardamine, Cochlearia, Diplotaxis, Erophila, Lunaria
PSM_class: Glucosinolate
InChIKey: WGIQZGDVCQDPTG-GBMPTNJUSA-N
Stereo_SMILES: CC(C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular_formula: C10H19NO9S2
References:
Romeo et al. (2007), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T761
Phytotoxin_name: 4-Methoxyglucobrassicin
CASRN: 83327-21-3
Major_plant_genus: Capparis, Isatis
PSM_class: Glucosinolate
InChIKey: IIAGSABLXRZUSE-UFRBAHOGSA-N
Stereo_SMILES: COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular_formula: C17H22N2O10S2
References:
Schraudolf (1989), Romeo et al. (2007), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T767
Phytotoxin_name: Fagopyrine
CASRN: 72393-03-4
Major_plant_genus: Fagopyrum
Additional_plant_genus: Fallopia, Persicaria
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative
InChIKey: ROFJUMITFMRBRF-UHFFFAOYSA-N
Stereo_SMILES: NS
Molecular_formula: C40H34N2O8
References: Eguchi et al. (2009), Teuscher and Lindequist (2010)
Canonical_SMILES:
CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C(=C(C7=C6C5=C3C8=C7C(=C(C(=C8C2=O)O)C9CCCCN9)O)O)C1CCCCN1)O)O


Phytotoxin_number: T768
Phytotoxin_name: Protofagopyrine
Major_plant_genus: Fagopyrum
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative
InChIKey: GDTLSSQHXXIHJX-UHFFFAOYSA-N
Stereo_SMILES: NI
Molecular_formula: C40H36N2O8
References: Eguchi et al. (2009), Teuscher and Lindequist (2010)
Canonical_SMILES:
CC1=CC(=C2C(=C1)C3=C4C5=CC(=CC(=C5C(=O)C6=C(C(=C(C(=C46)C7=C3C(=C(C(=C7O)C8CCCCN8)O)C2=O)O)C9CCCCN9)O)O)C)O


Phytotoxin_number: T771
Phytotoxin_name: Emodin
CASRN: 518-82-1
Major_plant_genus: Frangula, Hypericum, Menyanthes, Polygonum, Rhamnus, Rheum, Rumex
Additional_plant_genus: Bistorta, Fallopia, Persicaria
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O
Molecular_formula: C15H10O5
References:
Liu et al. (1997), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T783
Phytotoxin_name: Lucidin
CASRN: 478-08-0
Major_plant_genus: Galium, Rubia
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative
InChIKey: AMIDUPFSOUCLQB-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O
Molecular_formula: C15H10O5
References:
Bloemeke et al. (1992), Westendorf et al. (1998), Derksen and van Beek (2002), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T790
Phytotoxin_name: Glucofrangularoside A (Glucofranglin A anthrone)
Major_plant_genus: Frangula, Rhamnus
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative glycoside
InChIKey: BJMYNUQJDGFWLO-IDIKIOMNSA-N
Molecular_formula: C26O30O13
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=CC(=C2C(=C1)CC3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O


Phytotoxin_number: T791
Phytotoxin_name: Glucofrangulin A
CASRN: 21133-53-9
Major_plant_genus: Frangula, Rhamnus
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative glycoside
InChIKey: GPSQZOFVCVOOIE-QWVHOXPHSA-N
Molecular_formula: C27H30O14
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)C(=O)C4=CC(=CC(=C4C3=O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O


Phytotoxin_number: T792
Phytotoxin_name: Glucofrangulin B
CASRN: 14063-59-0
Major_plant_genus: Frangula, Rhamnus
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative glycoside
InChIKey: SOAOUDVXSAIAHD-XXLFKDOXSA-N
Molecular_formula: C26H28O14
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@]5(COC[C@@]5(CO)O)O)O


Phytotoxin_number: T796
Phytotoxin_name: Emodin-8-beta-D-gentiobioside
CASRN: 66466-22-6
Major_plant_genus: Rhamnus
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative glycoside
InChIKey: CAWCIUJVWYETGQ-ONMHTNRHSA-N
Molecular_formula: C27H30O15
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O


Phytotoxin_number: T799
Phytotoxin_name: Ruberythric acid (Alizarin-2-beta-D-primeveroside)
CASRN: 152-84-1
Major_plant_genus: Galium, Rubia
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative glycoside
InChIKey: GCGGSVAWTYHZBI-CVQRFVFPSA-N
Molecular_formula: C25H26O13
References: Bloemeke et al. (1992), Teuscher and Lindequist (2010)
Stereo_SMILES:
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O


Phytotoxin_number: T800
Phytotoxin_name: Lucidin-3-beta-primeveroside
CASRN: 29706-59-0
Major_plant_genus: Galium, Rubia
PSM_class: Naphthalene- and anthracene-derivative, Anthracene-derivative glycoside
InChIKey: NVKNRXOMCYTFJF-WFLOGZPDSA-N
Molecular_formula: C26H28O14
References: Bloemeke et al. (1992), Teuscher and Lindequist (2010)
Stereo_SMILES:
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O


Phytotoxin_number: T806
Phytotoxin_name: Acetoside (Verbascoside)
CASRN: 61276-17-3
Major_plant_genus: Paulownia
PSM_class: Phenylpropanoid, Phenylpropanoid glycoside
InChIKey: FBSKJMQYURKNSU-ZLSOWSIRSA-N
Molecular_formula: C29H36O15
References: Smejkal et al. (2007)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O


Phytotoxin_number: T807
Phytotoxin_name: Isoacetoside
CASRN: 61303-13-7
Major_plant_genus: Paulownia
PSM_class: Phenylpropanoid, Phenylpropanoid glycoside
InChIKey: FNMHEHXNBNCPCI-QEOJJFGVSA-N
Molecular_formula: C29H36O15
References: Smejkal et al. (2007)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O


Phytotoxin_number: T810
Phytotoxin_name: Methyleugenol
CASRN: 93-15-2
Major_plant_genus: Asarum, Daucus, Hyssopus, Laurus, Myrrhis, Ocimum, Pinus, Satureja
PSM_class: Phenylpropanoid, Methoxyphenylpropen derivative
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=C(C=C(C=C1)CC=C)OC
Molecular_formula: C11H14O2
References:
Dadalioglu and Evrendilek (2004), Derwich et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T814
Phytotoxin_name: (E)-Anethole
CASRN: 104-46-1
Major_plant_genus: Foeniculum, Myrrhis
PSM_class: Phenylpropanoid, Methoxyphenylpropen derivative
InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-N
Stereo_SMILES: C/C=C/C1=CC=C(C=C1)OC
Molecular_formula: C10H12O
References:
Duke and Williams (1977), Garcia-Jimenez et al. (2000), Kim and Ahn (2001), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T818
Phytotoxin_name: Juglone
CASRN: 481-39-0
Major_plant_genus: Juglans
PSM_class: Phenylpropanoid, Naphthoquinone
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Molecular_formula: C10H6O3
References:
Duke and Williams (1977), Colaric et al. (2005), Paulsen and Ljungman (2005), Hoerger et al. (2009), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T827
Phytotoxin_name: Coumarin
CASRN: 91-64-5
Major_plant_genus: Anthoxanthum, Daucus, Galium, Maianthemum, Melilotus, Melittis, Menyanthes
PSM_class: Phenylpropanoid, Coumarin
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Molecular_formula: C9H6O2
References:
Brown et al. (1960), Martino et al. (2005), Sproll et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T845
Phytotoxin_name: Bergapten
CASRN: 484-20-8
PSM_class: Phenylpropanoid, Furanocoumarin
InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Molecular_formula: C12H8O4
Major_plant_genus:
Ammi, Angelica, Anthriscus, Apium, Eryngium, Ficus, Heracleum, Levisticum, Pastinaca, Petroselinum, Pimpinella, Ruta

References:
Souri et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), Mawa et al. (2013), KNApSAcK Database


Phytotoxin_number: T846
Phytotoxin_name: Xanthotoxin (Methoxsalen)
CASRN: 298-81-7
PSM_class: Phenylpropanoid, Furanocoumarin
InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
Molecular_formula: C12H8O4
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Major_plant_genus:
Ammi, Angelica, Anthriscus, Apium, Dictamnus, Ficus, Heracleum, Pastinaca, Petroselinum, Peucedanum, Pimpinella, Ruta


Phytotoxin_number: T848
Phytotoxin_name: Isopimpinellin
CASRN: 482-27-9
Major_plant_genus: Ammi, Angelica, Apium, Heracleum, Pastinaca, Petroselinum, Pimpinella, Ruta
PSM_class: Phenylpropanoid, Furanocoumarin
InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC
Molecular_formula: C13H10O5
References:
Ceska et al. (1986), Souri et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T851
Phytotoxin_name: Psoralen
CASRN: 66-97-7
Major_plant_genus: Ammi, Apium, Dictamnus, Ficus, Levisticum, Petroselinum, Ruta
PSM_class: Phenylpropanoid, Furanocoumarin
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
Molecular_formula: C11H6O3
References:
Ceska et al. (1986), Teuscher and Lindequist (2010), Roth et al. (2012), Mawa et al. (2013), KNApSAcK Database


Phytotoxin_number: T880
Phytotoxin_name: Aspidinol
CASRN: 519-40-4
Major_plant_genus: Dryopteris
PSM_class: Polyketide, Acylphloroglucinol
InChIKey: GJRJTYFSORWKBE-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
Molecular_formula: C12H16O4
References:
Penttilae and Sundman (1970), Widen and Britton (1971), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T889
Phytotoxin_name: Filicin (Filixic acid BBB)
CASRN: 4482-83-1
Major_plant_genus: Dryopteris
PSM_class: Polyketide, Acylphloroglucinol
InChIKey: FRTCWDLFHSMTNW-UHFFFAOYSA-N
Stereo_SMILES: NS
Molecular_formula: C36H44O12
References: Penttilae and Sundman (1970), Widen and Britton (1971), Teuscher and Lindequist (2010)
Canonical_SMILES:
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O


Phytotoxin_number: T893
Phytotoxin_name: Lupulone
CASRN: 468-28-0
Major_plant_genus: Humulus
PSM_class: Polyketide, Acylphloroglucinol
InChIKey: LSDULPZJLTZEFD-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
Molecular_formula: C26H38O4
References:
Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), Clark et al. (2013), Almaguer et al. (2014)


Phytotoxin_number: T911
Phytotoxin_name: Urushiol II (C15:1)
CASRN: 35237-02-6
Major_plant_genus: Ginkgo, Toxicodendron
PSM_class: Polyketide, Alkylphenol
InChIKey: GWOCLAPCXDOJRL-FPLPWBNLSA-N
Stereo_SMILES: CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)O
Molecular_formula: C21H34O2
References:
Craig et al. (1977), van Beek and Montoro (2009), Teuscher and Lindequist (2010), EFSA Report (2012)


Phytotoxin_number: T917
Phytotoxin_name: delta-Tetrahydrocannabinol (THC)
CASRN: 1972-08-3
Major_plant_genus: Cannabis
PSM_class: Polyketide, Cannabinoid
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Stereo_SMILES: CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O
Molecular_formula: C21H30O2
References:
ElSohly and Slade (2005), Flores-Sanchez and Verpoorte (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T939
Phytotoxin_name: Procyanidin B3 (Catechin-(4alpha->8)-catechin)
CASRN: 23567-23-9
Major_plant_genus: Quercus
PSM_class: Polyketide, Catechins, Flavan-3-ol
InChIKey: XFZJEEAOWLFHDH-AVFWISQGSA-N
Molecular_formula: C30H26O12
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O


Phytotoxin_number: T940
Phytotoxin_name: Procyanidin B4 (Catechin-(4alpha->8)-epicatechin)
CASRN: 29106-51-2
Major_plant_genus: Quercus
PSM_class: Polyketide, Catechins, Flavan-3-ol
InChIKey: XFZJEEAOWLFHDH-VUGKQVTMSA-N
Molecular_formula: C30H26O12
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O


Phytotoxin_number: T941
Phytotoxin_name: Procyanidin C2 (Catechin-(4alpha->8)-catechin-(4alpha->8)-catechin)
CASRN: 29106-49-8
Major_plant_genus: Quercus
PSM_class: Polyketide, Catechins, Flavan-3-ol
InChIKey: MOJZMWJRUKIQGL-WNCKYJNFSA-N
Molecular_formula: C45H38O18
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O


Phytotoxin_number: T942
Phytotoxin_name: Vescalagin (Castalagin)
CASRN: 36001-47-5
Major_plant_genus: Quercus
PSM_class: Polyketide, Catechins, Flavan-3-ol
InChIKey: UDYKDZHZAKSYCO-UHFFFAOYSA-N
Stereo_SMILES: NI
Molecular_formula: C41H26O26
References: Teuscher and Lindequist (2010)
Canonical_SMILES:
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O


Phytotoxin_number: T943
Phytotoxin_name: Eugeniin
CASRN: 58970-75-5
Major_plant_genus: Quercus
PSM_class: Polyketide, Catechins, Flavan-3-ol
InChIKey: JCGHAEBIBSEQAD-UUUCSUBKSA-N
Molecular_formula: C41H30O26
References: KNApSAcK Database
Stereo_SMILES:
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O


Phytotoxin_number: T944
Phytotoxin_name: Tannic acid
CASRN: 1401-55-4
Major_plant_genus: Quercus
PSM_class: Polyketide, Catechins, Flavan-3-ol
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
Molecular_formula: C76H52O46
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O


Phytotoxin_number: T948
Phytotoxin_name: Coumestrol (COU)
CASRN: 479-13-0
Major_plant_genus: Glycine, Trifolium
Additional_plant_genus: Medicago
PSM_class: Polyketide, Coumestan
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
Molecular_formula: C15H8O5
References:
Erbs et al. (2007), Hoerger et al. (2009), Kolpin et al. (2010), Hoerger et al. 2011, KNApSAcK Database


Phytotoxin_number: T951
Phytotoxin_name: Quercetin
CASRN: 117-39-5
Major_plant_genus: Ailanthus, Juglans, Nymphaea, Punica, Solidago, Viburnum
PSM_class: Polyketide, Flavone
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Molecular_formula: C15H10O7
References:
Vidal et al. (2003), Galati and O'Brien (2004), Lansky and Newman (2007), Pereira et al. (2007), Sanchez-Lamar et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T952
Phytotoxin_name: Apigenin
CASRN: 520-36-5
Major_plant_genus: Apium, Punica
PSM_class: Polyketide, Flavone
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular_formula: C15H10O5
References:
Vidal et al. (2003), Galati and O'Brien (2004), Lansky and Newman (2007), Sanchez-Lamar et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T954
Phytotoxin_name: Kaempferol
CASRN: 520-18-3
Major_plant_genus: Punica
PSM_class: Polyketide, Flavone
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular_formula: C15H10O6
References:
Vidal et al. (2003), Lansky and Newman (2007), Sanchez-Lamar et al. (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T968
Phytotoxin_name: Apiin
CASRN: 26544-34-3
Major_plant_genus: Apium
PSM_class: Polyketide, Flavone, Flavone glycoside
InChIKey: NTDLXWMIWOECHG-YRCFQSNFSA-N
Molecular_formula: C26H28O14
Stereo_SMILES:
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

References:
Vidal et al. (2003), Lansky and Newman (2007), Sanchez-Lamar et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T969
Phytotoxin_name: Rutin
CASRN: 153-18-4
Major_plant_genus: Punica, Viburnum
PSM_class: Polyketide, Flavone, Flavone glycoside
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Molecular_formula: C27H30O16
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

References:
Duke and Williams (1977), Vidal et al. (2003), Lansky and Newman (2007), Sanchez-Lamar et al. (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T970
Phytotoxin_name: Equol
CASRN: 94105-909-5
Major_plant_genus: Glycine, Trifolium
PSM_class: Polyketide, Isoflavane
InChIKey: ADFCQWZHKCXPAJ-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
Molecular_formula: C15H14O3
References:
Erbs et al. (2007), Hoerger et al. (2009), Kolpin et al. (2010), Hoerger et al. (2011), KNApSAcK Database


Phytotoxin_number: T971
Phytotoxin_name: Daidzein (DAI)
CASRN: 486-66-8
Major_plant_genus: Glycine, Pueraria, Trifolium
PSM_class: Polyketide, Isoflavone
InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
Molecular_formula: C15H10O4
References:
Kim et al. (2005), Erbs et al. (2007), Hoerger et al. (2009), Kolpin et al. (2010), Manchon et al. (2010), Hoerger et al. (2011), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T981
Phytotoxin_name: Malonyl-glycitin
CASRN: 137705-39-6
Major_plant_genus: Glycine
PSM_class: Polyketide, Isoflavone, Isoflavone glycoside
InChIKey: OWMHCYFEIJPHFB-GOZZSVHWSA-N
Molecular_formula: C25H24O13
References: Kim et al. (2005), Manchon et al. (2010), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O


Phytotoxin_number: T990
Phytotoxin_name: Amorphin
CASRN: 4207-90-3
Major_plant_genus: Amorpha
PSM_class: Polyketide, Rotenoide
InChIKey: CMQOKNQYLSMKJC-LBKAAJMSSA-N
Molecular_formula: C34H40O16
References: Teuscher and Lindequist (2010), Kozuharova at al. (2017)
Stereo_SMILES:
C=C(CO[C@H]1C([C@H]([C@@H](C(CO[C@H]2C(C([C@H](CO2)O)O)O)O1)O)O)O)C1Cc2c(ccc3C(=O)C4c5cc(c(cc5OCC4Oc23)OC)OC)O1


Phytotoxin_number: T991
Phytotoxin_name: Hecogenintetraglucoside
Major_plant_genus: Agave
PSM_class: Saponin, Steroid saponin
InChIKey: IXUNZKARBRITGN-WVTRVWQVSA-N
Molecular_formula: C50H80O13
References: Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1


Phytotoxin_number: T992
Phytotoxin_name: Agavoside A
CASRN: 56857-65-9
Major_plant_genus: Agave
PSM_class: Saponin, Steroid saponin
InChIKey: NVCUAFIUMZCPGV-RGIGLGGVSA-N
Molecular_formula: C33H52O9
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1


Phytotoxin_number: T993
Phytotoxin_name: Asparagoside A
CASRN: 14835-43-9
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin
InChIKey: ZNEIIZNXGCIAAL-TXUJEBAWSA-N
Molecular_formula: C33H54O8
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1


Phytotoxin_number: T994
Phytotoxin_name: Asparagoside B
CASRN: 60237-69-6
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin
InChIKey: FBJYDOQUXQMQSS-TXUJEBAWSA-N
Molecular_formula: C33H56O9
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O


Phytotoxin_number: T995
Phytotoxin_name: Asparagoside C
CASRN: 60267-23-4
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin
InChIKey: ZJCKMLSMXPLTKX-GMUIGVSZSA-N
Molecular_formula: C39H64O13
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1


Phytotoxin_number: T996
Phytotoxin_name: Asparagoiside D
CASRN: 60267-24-5
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin
InChIKey: DEXBUPZUMRUNGB-RWWRVRGXSA-N
Molecular_formula: C45H74O18
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1


Phytotoxin_number: T997
Phytotoxin_name: Asparasaponin I
CASRN: 60478-69-5
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin
InChIKey: LVTJOONKWUXEFR-YFQJTNJMSA-N
Molecular_formula: C51H84O22
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O


Phytotoxin_number: T998
Phytotoxin_name: Officinalisnin I
CASRN: 57944-18-0
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin
InChIKey: SORUXVRKWOHYEO-YGNOLRTQSA-N
Molecular_formula: C45H76O19
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O


Phytotoxin_number: T999
Phytotoxin_name: Pennogenin tetraglycoside
CASRN: 68124-04-9
Major_plant_genus: Paris
PSM_class: Saponin, Steroid saponin
InChIKey: FBFJAXUYHGSVFN-IYUYFXHASA-N
Molecular_formula: C51H82O21
References: Teuscher and Lindequist (2010), EFSA Report (2012)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1


Phytotoxin_number: T1000
Phytotoxin_name: Pennogenin triglycoside
CASRN: 65607-37-6
Major_plant_genus: Paris
PSM_class: Saponin, Steroid saponin
InChIKey: NABPSKKFOWENEB-KUYDPMQHSA-N
Molecular_formula: C45H72O17
References: Teuscher and Lindequist (2010), EFSA Report (2012)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1


Phytotoxin_number: T1001
Phytotoxin_name: Dioscin
CASRN: 19057-60-4
Major_plant_genus: Paris, Polygonatum
PSM_class: Saponin, Steroid saponin
InChIKey: VNONINPVFQTJOC-ZGXDEBHDSA-N
Molecular_formula: C45H72O16
References: Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1


Phytotoxin_number: T1002
Phytotoxin_name: Sapanoside A
CASRN: 26151-14-4
Major_plant_genus: Polygonatum
PSM_class: Saponin, Steroid saponin
InChIKey: UHVCXQBCBRWVHQ-UHFFFAOYSA-N
Stereo_SMILES: NI
Molecular_formula: C54H84O25
References: Teuscher and Lindequist (2010)
Canonical_SMILES:
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(C=O)C5CCC34C)OC3C(C(C(C(C(=O)O)O3)O)O)O)C2C1)C(=O)OC1C(C(C(C(COC2C(C(C(C(CO)O2)O)O)O)O1)O)OC1C(C(C(C(CO)O1)O)O)O)O


Phytotoxin_number: T1003
Phytotoxin_name: Sapanoside D
CASRN: 29741-72-8
Major_plant_genus: Polygonatum
PSM_class: Saponin, Steroid saponin
InChIKey: WIJVRDXENCOVLH-ALYUEFILSA-N
Molecular_formula: C87H138O49
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O


Phytotoxin_number: T1004
Phytotoxin_name: Hecogenin
CASRN: 467-55-0
Major_plant_genus: Agave
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: QOLRLLFJMZLYQJ-LOBDNJQFSA-N
Molecular_formula: C27H42O4
References: Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1


Phytotoxin_number: T1005
Phytotoxin_name: Chlorogenin
CASRN: 562-34-5
Major_plant_genus: Agave
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: PZNPHSFXILSZTM-JUGSJECZSA-N
Molecular_formula: C27H44O4
References: Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1


Phytotoxin_number: T1006
Phytotoxin_name: Tigogenin
CASRN: 77-60-1
Major_plant_genus: Agave, Solanum
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: GMBQZIIUCVWOCD-MFRNJXNGSA-N
Molecular_formula: C27H44O3
References: Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1


Phytotoxin_number: T1007
Phytotoxin_name: Sarsapogenin (Sarsasapogenin)
CASRN: 126-19-2
Major_plant_genus: Asparagus
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: GMBQZIIUCVWOCD-WWASVFFGSA-N
Molecular_formula: C27H44O3
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1


Phytotoxin_number: T1008
Phytotoxin_name: Yamogenin
CASRN: 512-06-1
Major_plant_genus: Asparagus, Solanum
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: WQLVFSAGQJTQCK-CAKNJAFZSA-N
Molecular_formula: C27H42O3
References: Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1


Phytotoxin_number: T1009
Phytotoxin_name: Diosgenin
CASRN: 512-04-9
Major_plant_genus: Asparagus, Maianthemum, Paris, Polygonatum, Solanum
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: WQLVFSAGQJTQCK-VKROHFNGSA-N
Molecular_formula: C27H42O3
References: Dinan et al. (2001), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1


Phytotoxin_number: T1010
Phytotoxin_name: Pennogenin
CASRN: 507-89-1
Major_plant_genus: Paris
PSM_class: Saponin, Steroid saponin aglycone
InChIKey: SYYHBUHOUUETMI-WJOMMTHPSA-N
Molecular_formula: C27H42O4
References: Teuscher and Lindequist (2010), EFSA Report (2012)
Stereo_SMILES:
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1


Phytotoxin_number: T1011
Phytotoxin_name: Saniculoside N
CASRN: 196955-52-9
Major_plant_genus: Sanicula
PSM_class: Saponin, Triterpenoid saponin
InChIKey: VARHIPCGZLKSDN-KZNSZKGMSA-N
Molecular_formula: C55H88O22
References: EFSA Report (2012)
Stereo_SMILES:
CCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@@H]5CC([C@H]([C@@H]6O)OC(=O)/C(=C/C)/C)(C)C)CO)O)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O


Phytotoxin_number: T1012
Phytotoxin_name: Saniculoside R-1
Major_plant_genus: Sanicula
PSM_class: Saponin, Triterpenoid saponin
InChIKey: ARQLEOCMMPMRQH-ULDGSTSNSA-N
Molecular_formula: C52H84O22
References: EFSA Report (2012)
Stereo_SMILES:
CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)O


Phytotoxin_number: T1013
Phytotoxin_name: Aescin Ia
CASRN: 123748-68-5
Major_plant_genus: Aesculus
PSM_class: Saponin, Triterpenoid saponin
InChIKey: AXNVHPCVMSNXNP-IVKVKCDBSA-N
Molecular_formula: C55H86O24
References: Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C


Phytotoxin_number: T1014
Phytotoxin_name: Aescin Ib
CASRN: 26339-90-2
Major_plant_genus: Aesculus
PSM_class: Saponin, Triterpenoid saponin
InChIKey: AXNVHPCVMSNXNP-OXPBSUTMSA-N
Molecular_formula: C55H86O24
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C


Phytotoxin_number: T1015
Phytotoxin_name: Aescin IIa
CASRN: 158732-55-9
Major_plant_genus: Aesculus
PSM_class: Saponin, Triterpenoid saponin
InChIKey: MLLNRQWNTKNRGQ-XRANQTOGSA-N
Molecular_formula: C54H84O23
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C


Phytotoxin_number: T1016
Phytotoxin_name: Aescin IIb
CASRN: 158800-83-0
Major_plant_genus: Aesculus
PSM_class: Saponin, Triterpenoid saponin
InChIKey: MLLNRQWNTKNRGQ-GJSMMZDWSA-N
Molecular_formula: C54H84O23
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C


Phytotoxin_number: T1017
Phytotoxin_name: Agrostemmasaponine 1
Major_plant_genus: Agrostemma
PSM_class: Saponin, Triterpenoid saponin
InChIKey: ZHTGRDKGTZFYDC-SEOAMRKZSA-N
Molecular_formula: C66H102O32
References: Tschesche and Schulze (1974), Hebestreit and Melzig (2003), Teuscher and Lindequist (2010)
Stereo_SMILES:
O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@](CC4)(C(=O)OC4C(C(C(CO4)C(=O)C)O)OC4C(C(C(C(O4)C)O)OC4C(C(C(C(O4)CO)O)O)O)O)CCC(C3)(C)C)C)(CC2)C)(CC1)C)(C=O)C)C1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O


Phytotoxin_number: T1018
Phytotoxin_name: Agrostemmasaponine 2
Major_plant_genus: Agrostemma
PSM_class: Saponin, Triterpenoid saponin
InChIKey: IEOHGLGGEBMWQW-NBTYGUIOSA-N
Molecular_formula: C71H110O36
References: Tschesche and Schulze (1974), Hebestreit and Melzig (2003), Teuscher and Lindequist (2010)
Stereo_SMILES:
O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@](CC4)(C(=O)OC4C(C(C(CO4)C(=O)C)O)OC4C(C(C(C(O4)C)OC4C(C(C(CO4)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)CCC(C3)(C)C)C)(CC2)C)(CC1)C)(C=O)C)C1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O


Phytotoxin_number: T1019
Phytotoxin_name: Githagosid
Major_plant_genus: Agrostemma
PSM_class: Saponin, Triterpenoid saponin
InChIKey: KSCTXYWWXSLZNR-JYJIIUGKSA-N
Molecular_formula: C53H84O21
References: Tschesche and Schulze (1974), Hebestreit and Melzig (2003), Teuscher and Lindequist (2010)
Stereo_SMILES:
O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@](CC4)(C(=O)O)CCC(C3)(C)C)C)(CC2)C)(CC1)C)(C=O)C)C1C(C(C(C(O1)C)O)O)OC1C(C(C(C(O1)C)OC1OCC(C(C1O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O


Phytotoxin_number: T1020
Phytotoxin_name: Cyclamin
CASRN: 23643-76-7
Major_plant_genus: Cyclamen
PSM_class: Saponin, Triterpenoid saponin
InChIKey: JPEQATLMKATGAQ-JOONIPAFSA-N
Molecular_formula: C58H94O27
Stereo_SMILES:
C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O

References:
Reznicek et al. (1989), Teuscher and Lindequist (2010), Altunkeyik et al. (2011), Roth et al. (2012), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1021
Phytotoxin_name: Deglucocyclamin
CASRN: 23643-61-0
Major_plant_genus: Cyclamen
PSM_class: Saponin, Triterpenoid saponin
InChIKey: JXTOWLUQSHIIDP-TYIURIOSSA-N
Molecular_formula: C52H84O22
Stereo_SMILES:
C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O

References:
Reznicek et al. (1989), Teuscher and Lindequist (2010), Altunkeyik et al. (2011), Roth et al. (2012), clinitox.ch


Phytotoxin_number: T1022
Phytotoxin_name: Isocyclamin
CASRN: 121395-85-5
Major_plant_genus: Cyclamen
PSM_class: Saponin, Triterpenoid saponin
InChIKey: OPQUPAIXWBVUBV-KNVVNGEPSA-N
Molecular_formula: C58H94O27
Stereo_SMILES:
C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O

References:
Reznicek et al. (1989), Teuscher and Lindequist (2010), Altunkeyik et al. (2011), Roth et al. (2012), clinitox.ch


Phytotoxin_number: T1023
Phytotoxin_name: Cyclaminorin
CASRN: 186648-67-9
Major_plant_genus: Cyclamen
PSM_class: Saponin, Triterpenoid saponin
InChIKey: COSOLZZFQIVEIH-CDLHYRBUSA-N
Molecular_formula: C47H76O18
Stereo_SMILES:
C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C=O

References:
Reznicek et al. (1989), Teuscher and Lindequist (2010), Altunkeyik et al. (2011), Roth et al. (2012), clinitox.ch


Phytotoxin_number: T1024
Phytotoxin_name: Hederasaponin C (Hederacoside C)
CASRN: 14216-03-6
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin
InChIKey: RYHDIBJJJRNDSX-MCGLQMIESA-N
Molecular_formula: C59H96O26
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O


Phytotoxin_number: T1025
Phytotoxin_name: alpha-Hederin
CASRN: 27013-91-8
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin
InChIKey: KEOITPILCOILGM-LLJOFIFVSA-N
Molecular_formula: C41H66O12
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O


Phytotoxin_number: T1026
Phytotoxin_name: Hederasaponin B (Hederacoside B)
CASRN: 36284-77-2
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin
InChIKey: NVSLBOBPSCMMSO-BVLVEXITSA-N
Molecular_formula: C59H96O25
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O


Phytotoxin_number: T1027
Phytotoxin_name: beta-Hederin
CASRN: 35790-95-5
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin
InChIKey: IBAJNOZMACNWJD-HVUPOBLPSA-N
Molecular_formula: C41H66O11
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O


Phytotoxin_number: T1028
Phytotoxin_name: Hederasaponin D (Hederacoside D)
CASRN: 760961-03-3
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin
InChIKey: UEHILKCNLIKLEV-LXABABOZSA-N
Molecular_formula: C53H86O22
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O


Phytotoxin_number: T1029
Phytotoxin_name: Phytolaccoside A
CASRN: 65608-00-6
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: NSIBODJHRJTEFG-MFMWZWQJSA-N
Molecular_formula: C36H56O10
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1030
Phytotoxin_name: Phytolaccoside B (Esculentoside B)
CASRN: 60820-94-2
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: SFZVDNKTWPZIJG-ACNZYQHGSA-N
Molecular_formula: C36H56O11
References: Wang et al. (2008), Teuscher and Lindequist (2010), KNApSAcK Database
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1031
Phytotoxin_name: Phytolaccoside D (Esculentoside C)
CASRN: 65931-92-2
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: NMDFCFOQBAHNPV-RFTJXAPBSA-N
Molecular_formula: C42H66O15
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1032
Phytotoxin_name: Phytolaccoside E (Esculentoside A)
CASRN: 65497-07-6
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: ZMXKPCHQLHYTHY-OWRBLJEPSA-N
Molecular_formula: C42H66O16
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1033
Phytotoxin_name: Phytolaccoside G (Esculentoside E)
CASRN: 65649-36-7
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: UERRXLUEVHKNBY-JDNGKTEJSA-N
Molecular_formula: C35H54O11
References: Wang et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O


Phytotoxin_number: T1034
Phytotoxin_name: Esculentoside H
CASRN: 66656-92-6
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: UQCUBQIHIKJPHI-PMUXBYKWSA-N
Molecular_formula: C48H76O21
References: Wang et al. (2008)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC


Phytotoxin_number: T1035
Phytotoxin_name: Esculentoside M
CASRN: 140364-79-0
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: DTFZRJDDQMLMNU-VTLMFQDDSA-N
Molecular_formula: C48H74O22
References: Yang-Hua (1991), Wang et al. (2008)
Stereo_SMILES:
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC


Phytotoxin_number: T1036
Phytotoxin_name: Esculentoside S
CASRN: 156031-83-3
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: XPZGXZBKRPZWMJ-IUYHOEDPSA-N
Molecular_formula: C42H66O16
References: Wang et al. (2008)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC


Phytotoxin_number: T1037
Phytotoxin_name: Esculentoside L
CASRN: 130364-33-9
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin
InChIKey: UVWCAIWHFSJANE-HKNRWETISA-N
Molecular_formula: C48H76O20
References: Wang et al. (2008)
Stereo_SMILES:
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC


Phytotoxin_number: T1038
Phytotoxin_name: Saponarioside A
CASRN: 214551-55-0
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: LHFTZXBOKDXUHD-TURLHAQUSA-N
Molecular_formula: C82H128O45
References: Koike et al. (1999), EFSA Report (2012)
Stereo_SMILES:
C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)O[C@H]4[C@@H](O[C@@H]([C@@H]([C@@H]4O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)OC(=O)C)C)C)OC(=O)[C@@]78[C@@H](C[C@]9([C@]1([C@@H]([C@@]2([C@H]([C@@]([C@H](CC2)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)(C=O)C)CC1)C)CC=C9[C@@H]7C[C@@](CC8)(C)C)C)C)O


Phytotoxin_number: T1039
Phytotoxin_name: Saponarioside B
CASRN: 214552-00-8
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: DLMZYWJEFCXXFP-JFNHGSKRSA-N
Molecular_formula: C77H120O41
References: Koike et al. (1999), EFSA Report (2012)
Stereo_SMILES:
C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)O[C@H]4[C@@H](O[C@@H]([C@@H]([C@@H]4O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)OC(=O)C)C)C)OC(=O)[C@@]67[C@@H](C[C@]8([C@]9([C@@H]([C@@]1([C@H]([C@@]([C@H](CC1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)(C=O)C)CC9)C)CC=C8[C@@H]6C[C@@](CC7)(C)C)C)C)O


Phytotoxin_number: T1040
Phytotoxin_name: Saponarioside C
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: ZBSSZCXOZOTLAH-KTYMEJKUSA-N
Molecular_formula: C59H94O29
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O


Phytotoxin_number: T1041
Phytotoxin_name: Saponarioside D
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: NKURNVCWJJFIBK-JKUUCMGLSA-N
Molecular_formula: C59H94O29
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O


Phytotoxin_number: T1042
Phytotoxin_name: Saponarioside E
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: CXKSOBADZHLYSF-QDZUSAFCSA-N
Molecular_formula: C60H96O30
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O


Phytotoxin_number: T1043
Phytotoxin_name: Saponarioside G
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: GAEHQHKGPCGEPQ-BEXUNXHQSA-N
Molecular_formula: C53H84O25
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O


Phytotoxin_number: T1044
Phytotoxin_name: Saponarioside I
CASRN: 252736-72-4
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: SXWOFRLEPIYRBS-VOYPCYNFSA-N
Molecular_formula: C59H94O30
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O


Phytotoxin_number: T1045
Phytotoxin_name: Saponarioside J
CASRN: 252736-88-2
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: FFFZMPXSVRTZOW-VMGAOXQOSA-N
Molecular_formula: C53H82O24
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)(C)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O


Phytotoxin_number: T1046
Phytotoxin_name: Saponarioside K
CASRN: 252736-97-3
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: WQTDUOHTGZBHNH-IUAUMTTISA-N
Molecular_formula: C48H76O21
References: Koike et al. (1999)
Stereo_SMILES:
C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O


Phytotoxin_number: T1047
Phytotoxin_name: Saponarioside L
CASRN: 252737-13-6
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: AQOMLMMSAVDODV-FOKAVQSBSA-N
Molecular_formula: C53H84O24
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O


Phytotoxin_number: T1048
Phytotoxin_name: Saponarioside M
CASRN: 252737-18-1
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin
InChIKey: DSOVPWHTAYTWNB-QCXFXHAHSA-N
Molecular_formula: C53H84O24
References: Koike et al. (1999)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O


Phytotoxin_number: T1049
Phytotoxin_name: Gypsogenin (Githagenin)
CASRN: 639-14-5
Major_plant_genus: Agrostemma, Saponaria
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: QMHCWDVPABYZMC-MYPRUECHSA-N
Molecular_formula: C30H46O4
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O

References:
Tschesche and Schulze (1974), Koike et al. (1999), Hebestreit and Melzig (2003), Boettger and Melzig (2010), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1050
Phytotoxin_name: Gypsogenic acid
CASRN: 5143-05-5
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: PAIBKVQNJKUVCE-JUENUIDLSA-N
Molecular_formula: C30H46O5
References: Koike et al. (1999), Boettger and Melzig (2010)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O


Phytotoxin_number: T1051
Phytotoxin_name: Quillaic acid
CASRN: 631-01-6
Major_plant_genus: Saponaria
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: MQUFAARYGOUYEV-UAWZMHPWSA-N
Molecular_formula: C30H46O5
References: Koike et al. (1999), Boettger and Melzig (2010), KNApSAcK Database
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O


Phytotoxin_number: T1052
Phytotoxin_name: Cyclamiretin A
CASRN: 5172-34-9
Major_plant_genus: Cyclamen
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: UBWMMEPLQFWYCH-GFRLSDCRSA-N
Molecular_formula: C30H48O4
Stereo_SMILES:
C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C)C=O


Phytotoxin_number: T1053
Phytotoxin_name: Hederagenin
CASRN: 465-99-6
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: PGOYMURMZNDHNS-MYPRUECHSA-N
Molecular_formula: C30H48O4
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O


Phytotoxin_number: T1055
Phytotoxin_name: Bayogenin
CASRN: 6989-24-8
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: RWNHLTKFBKYDOJ-JEERONPWSA-N
Molecular_formula: C30H48O5
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C


Phytotoxin_number: T1056
Phytotoxin_name: Echinocystic acid
CASRN: 510-30-5
Major_plant_genus: Hedera
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: YKOPWPOFWMYZJZ-PRIAQAIDSA-N
Molecular_formula: C30H48O4
References: Gaillard et al. (2003), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O


Phytotoxin_number: T1057
Phytotoxin_name: Esculentagenin
CASRN: 140231-40-9
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: UDGHUYMQCJZOHS-BUPAAZKASA-N
Molecular_formula: C31H46O8
References: Yang-Hua (1991), Wang et al. (2008)
Stereo_SMILES:
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1058
Phytotoxin_name: Esculentic acid
CASRN: 103974-74-9
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: JXSVIVRDWWRQRT-SVOQGVCWSA-N
Molecular_formula: C30H48O5
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O


Phytotoxin_number: T1059
Phytotoxin_name: Jagilonic acid
CASRN: 51776-39-7
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: OWODMVTTWPVWQA-COFJZONBSA-N
Molecular_formula: C30H46O7
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O


Phytotoxin_number: T1060
Phytotoxin_name: Phytolaccagenin
CASRN: 1802-12-6
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: CYJWWQALTIKOAG-FLORRLIPSA-N
Molecular_formula: C31H48O7
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1061
Phytotoxin_name: Phytolaccagenic acid
CASRN: 54928-05-1
Major_plant_genus: Phytolacca
PSM_class: Saponin, Triterpenoid saponin aglycone
InChIKey: YAGYBNOEVSEGSL-HGDAMUQJSA-N
Molecular_formula: C31H48O6
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC


Phytotoxin_number: T1062
Phytotoxin_name: Loniceroside C
CASRN: 572880-29-9
Major_plant_genus: Lonicera
PSM_class: Saponin, Triterpenoid saponin, Secoiridoid glycoside
InChIKey: UIMSMPXWHBZAKD-QFOPEFBYSA-N
Molecular_formula: C53H86O22
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O


Phytotoxin_number: T1071
Phytotoxin_name: Uzarigenin (Odorigenin)
CASRN: 466-09-1
Major_plant_genus: Asclepias, Coronilla, Erysimum, Nerium, Ornithogalum, Thevetia
PSM_class: Steroid, Cardenolide
InChIKey: XZTUSOXSLKTKJQ-CIXPXFMPSA-N
Stereo_SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
Molecular_formula: C23H34O4
References:
Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Kohls et al. (2012), Roth et al. (2012), Plancic et al. (2015), clinitox.ch


Phytotoxin_number: T1072
Phytotoxin_name: Asclepin (Asclepiadin)
CASRN: 36573-63-4
Major_plant_genus: Asclepias
PSM_class: Steroid, Cardenolide
InChIKey: OXKMZIABKYHLAR-SVDYBJNLSA-N
Molecular_formula: C31H42O10
References: Roth et al. (2012), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C


Phytotoxin_number: T1073
Phytotoxin_name: Calactin
CASRN: 20304-47-6
Major_plant_genus: Asclepias
PSM_class: Steroid, Cardenolide
InChIKey: OWPWFVVPBYFKBG-SXDHXEJRSA-N
Molecular_formula: C29H40O9
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O


Phytotoxin_number: T1074
Phytotoxin_name: Calotropin
CASRN: 1986-70-5
Major_plant_genus: Asclepias
PSM_class: Steroid, Cardenolide
InChIKey: OWPWFVVPBYFKBG-NYVHBPEFSA-N
Molecular_formula: C29H40O9
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O


Phytotoxin_number: T1075
Phytotoxin_name: Eriocarpin
CASRN: 66419-09-8
Major_plant_genus: Asclepias
PSM_class: Steroid, Cardenolide
InChIKey: FKJNCBGJYUAKQQ-MBVMSADQSA-N
Molecular_formula: C29H38O11
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O


Phytotoxin_number: T1076
Phytotoxin_name: Labriformidin
CASRN: 66419-08-7
Major_plant_genus: Asclepias
PSM_class: Steroid, Cardenolide
InChIKey: WSTYKMSHUMUSAY-HBXZBPGDSA-N
Molecular_formula: C29H36O11
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O


Phytotoxin_number: T1077
Phytotoxin_name: Uscharidin
CASRN: 24321-47-9
Major_plant_genus: Asclepias
PSM_class: Steroid, Cardenolide
InChIKey: YOCULAYFPPWLRI-OLEQQPCLSA-N
Molecular_formula: C29H38O9
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O


Phytotoxin_number: T1083
Phytotoxin_name: Strophanthidol
CASRN: 560-54-3
Major_plant_genus: Adonis, Convallaria, Erysimum
PSM_class: Steroid, Cardenolide
InChIKey: ZNDMLUUNNNHNKC-HZXDTFASSA-N
Stereo_SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
Molecular_formula: C23H34O6
References:
Kubelka et al. (1974), Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)


Phytotoxin_number: T1084
Phytotoxin_name: Strophanthidin
CASRN: 66-28-4
Major_plant_genus: Adonis, Convallaria, Coronilla, Erysimum, Ornithogalum, Sisymbrium
PSM_class: Steroid, Cardenolide
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Stereo_SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
Molecular_formula: C23H32O6
References:
Kubelka et al. (1974), Junior and Wichtl (1980), Teuscher and Lindequist (2010), Plancic et al. (2015), Pencheva Dragoeva et al. (2015), KNApSAcK Database


Phytotoxin_number: T1096
Phytotoxin_name: Digitoxigenin
CASRN: 143-62-4
Major_plant_genus: Digitalis, Erysimum, Euonymus, Nerium, Ornithogalum, Thevetia
PSM_class: Steroid, Cardenolide
InChIKey: XZTUSOXSLKTKJQ-CESUGQOBSA-N
Stereo_SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
Molecular_formula: C23H34O4
References:
Junior and Wichtl (1980), Langford and Boor (1996), Wang et al. (2000), Dinan et al. (2001), Bandara et al. (2010), Teuscher and Lindequist (2010), Kohls et al. (2012), Pencheva Dragoeva et al. (2015)


Phytotoxin_number: T1097
Phytotoxin_name: Gitoxigenin
CASRN: 545-26-6
Major_plant_genus: Digitalis, Nerium, Ornithogalum
PSM_class: Steroid, Cardenolide
InChIKey: PVAMXWLZJKTXFW-VQMOFDJESA-N
Stereo_SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O
Molecular_formula: C23H34O5
References:
Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010), Roth et al. (2012), Plancic et al. (2015)


Phytotoxin_number: T1098
Phytotoxin_name: Oleandrigenin (Oleandrin)
CASRN: 465-15-6
Major_plant_genus: Nerium, Ornithogalum
PSM_class: Steroid, Cardenolide
InChIKey: IWCNCUVTGOMGKG-YOVVEKLRSA-N
Stereo_SMILES: CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O
Molecular_formula: C25H36O6
References:
Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010), Plancic et al. (2015)


Phytotoxin_number: T1104
Phytotoxin_name: Nicandrenone
CASRN: 40071-64-5
Major_plant_genus: Nicandra
PSM_class: Steroid, Withanolide
InChIKey: PWHVEHULNLETOV-FBGLMBAISA-N
Molecular_formula: C28H34O6
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H](C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)[C@H]5[C@H](CC4)[C@]6(C(=O)C=CC[C@@]6([C@@H]7[C@H]5O7)O)C


Phytotoxin_number: T1105
Phytotoxin_name: Nicandrin B (Withaferoxolide)
CASRN: 92070-79-6
Major_plant_genus: Nicandra
PSM_class: Steroid, Withanolide
InChIKey: DGZBYFRXLDYRMK-XLVSLIJYSA-N
Molecular_formula: C28H38O6
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C


Phytotoxin_number: T1106
Phytotoxin_name: Withanicandrin
CASRN: 39262-28-7
Major_plant_genus: Nicandra
PSM_class: Steroid, Withanolide
InChIKey: UEXBVTCXVKSQTD-PNSKYDRMSA-N
Molecular_formula: C28H36O6
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C


Phytotoxin_number: T1107
Phytotoxin_name: Physalin A
CASRN: 23027-91-0
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: VELDODQHYQSJOF-RPKVKFPNSA-N
Molecular_formula: C28H30O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@](O4)([C@H]6[C@H](CC[C@@]5(C(=O)O3)O)[C@@]7(C(=C[C@H]6O)CC=CC7=O)C)O)C)OC(=O)C2=C


Phytotoxin_number: T1108
Phytotoxin_name: Physalin B
CASRN: 23133-56-4
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: HVTFEHJSUSPQBK-IIOAQAAUSA-N
Molecular_formula: C28H30O9
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7CC=C8CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C


Phytotoxin_number: T1109
Phytotoxin_name: Physalin C
CASRN: 27503-33-9
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: OZDVKLAQLVYYJW-VJCZVSKQSA-N
Molecular_formula: C28H30O9
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@H]([C@]3([C@]45[C@@H]1C(=O)[C@@](O4)([C@@H]6CC=C7CC=CC(=O)[C@@]7([C@H]6CC[C@@]5(C(=O)O3)O)C)O)C)OC(=O)C2=C


Phytotoxin_number: T1110
Phytotoxin_name: Physalin D
CASRN: 54980-22-2
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: DUGJJSWZRHBJJK-IFSNGKJOSA-N
Molecular_formula: C28H32O11
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C


Phytotoxin_number: T1111
Phytotoxin_name: Physalin E
CASRN: 70241-10-0
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: YFLAVJCREXGADP-CCLDXJELSA-N
Molecular_formula: C28H32O11
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@@H]3[C@]4([C@]56[C@@H]1C(=O)[C@](O5)([C@H]7[C@H](CC[C@@]6(C(=O)O4)O)[C@]8(C(=O)C=CC[C@@]8(C[C@H]7O)O)C)OC[C@@H]2C(=O)O3)C


Phytotoxin_number: T1112
Phytotoxin_name: Physalin F
CASRN: 57423-71-9
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: VSLWNSSUMFSGFF-DKOLRWHASA-N
Molecular_formula: C28H30O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C


Phytotoxin_number: T1113
Phytotoxin_name: Physalin L
CASRN: 113146-74-0
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: CUSXWWXXAPEFHY-JCKMOMEFSA-N
Molecular_formula: C28H32O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C


Phytotoxin_number: T1114
Phytotoxin_name: Physalin X
CASRN: 72497-31-5
Major_plant_genus: Physalis
PSM_class: Steroid, Withanolide
InChIKey: YANMOPNMEHOFDO-DXVLWJAJSA-N
Molecular_formula: C28H30O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Li et al. (2014)
Stereo_SMILES:
C[C@]12C[C@@H]3[C@]4([C@@]56[C@@H]1[C@]([C@@H]7C=CC8=C[C@@H](CC(=O)[C@@]8([C@H]7CC[C@@]5(C(=O)O4)O)C)O)(C(=O)O6)OC[C@H]2C(=O)O3)C


Phytotoxin_number: T1115
Phytotoxin_name: Scillirosan
CASRN: 507-60-8
Major_plant_genus: Scilla
PSM_class: Steroid, Steroid glycoside
InChIKey: LSMIOFMZNVEEBR-ICLSSMQGSA-N
Molecular_formula: C32H44O12
References: Roth et al. (2012), Balasoiu et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O


Phytotoxin_number: T1116
Phytotoxin_name: Hellebrin
CASRN: 13289-18-4
Major_plant_genus: Helleborus
PSM_class: Steroid, Steroid glycoside, Bufadienolide glycoside
InChIKey: DCSLTSSPIJWEJN-YRFFWODSSA-N
Molecular_formula: C36H52O15
References: Colombo et al. (1990), Teuscher and Lindequist (2010), Roth et al. (2010), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1117
Phytotoxin_name: Deglucohellebrin
CASRN: 20300-44-1
Major_plant_genus: Helleborus
PSM_class: Steroid, Steroid glycoside, Bufadienolide glycoside
InChIKey: HNNFRQFXBWSJBX-MTUTWWBMSA-N
Molecular_formula: C30H42O10
References: Colombo et al. (1990), Teuscher and Lindequist (2010), Roth et al. (2010)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O


Phytotoxin_number: T1118
Phytotoxin_name: Adonitoxin (Adonitoxigenin-Rha)
CASRN: 17651-61-5
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: ARANEVHRNOGYRH-BBNLJEPRSA-N
Molecular_formula: C29H42O10
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O

References:
Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015), KNApSAcK Database


Phytotoxin_number: T1119
Phytotoxin_name: Adonitoxol (Adonitoxilogenin-Rha)
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WREOBZCLAMYMIG-BBNLJEPRSA-N
Molecular_formula: C29H44O10
References: Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)
Stereo_SMILES:
O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)CC4)CO)CC[C@@]1([C@H]([C@@H](O)C2)C1=CC(=O)OC1)C


Phytotoxin_number: T1120
Phytotoxin_name: k-Strophantoside (Strophanthidin-Cym-Glc-Glc)
CASRN: 33279-57-1
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: GILGYKHFZXQALF-FBPIOBPTSA-N
Molecular_formula: C42H64O19
References: Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O


Phytotoxin_number: T1121
Phytotoxin_name: k-Strophanthin-beta (Strophanthidin-Cym-Glc)
CASRN: 560-53-2
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: FHIREUBIEIPPMC-SADZTDHOSA-N
Molecular_formula: C36H54O14
References: Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1122
Phytotoxin_name: Cymarin (Strophanthidin-Cym)
CASRN: 508-77-0
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: XQCGNURMLWFQJR-ZNDDOCHDSA-N
Molecular_formula: C30H44O9
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O

References:
Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015), KNApSAcK Database


Phytotoxin_number: T1123
Phytotoxin_name: Cymarol
CASRN: 465-84-9
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WPKQVDYSPWCVGM-ZNDDOCHDSA-N
Molecular_formula: C430H46O9
References: Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O


Phytotoxin_number: T1124
Phytotoxin_name: Strophanthidin-Fuc
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: HULMNSIAKWANQO-QNXQPPSZSA-N
Molecular_formula: C29H42O10
References: Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)
Stereo_SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O


Phytotoxin_number: T1125
Phytotoxin_name: Strophanthidin-Dtl
CASRN: 65681-32-5
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: DPKLBEWKXLCUQW-QSPNVOCOSA-N
Molecular_formula: C30H44O10
References: Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015)
Stereo_SMILES:
C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC)O


Phytotoxin_number: T1126
Phytotoxin_name: Vernadigin (Strophadogenin-D-Diginose)
CASRN: 30285-47-3
Major_plant_genus: Adonis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: NAQIOLFTZRJOKV-OBDZMSMTSA-N
Molecular_formula: C30H44O10
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O

References:
Junior and Wichtl (1980), Teuscher and Lindequist (2010), Pencheva Dragoeva et al. (2015), KNApSAcK Database


Phytotoxin_number: T1127
Phytotoxin_name: Aspecioside
CASRN: 101915-75-7
Major_plant_genus: Asclepias
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: BEDAFJYDKDOALK-FHLCUQDTSA-N
Molecular_formula: C29H42O10
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O


Phytotoxin_number: T1129
Phytotoxin_name: Convallatoxin
CASRN: 508-75-8
Major_plant_genus: Convallaria, Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: HULMNSIAKWANQO-JQKSAQOKSA-N
Molecular_formula: C29H42O10
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O

References:
Kubelka et al. (1974), Teuscher and Lindequist (2010), Roth et al. (2012), Plancic et al. (2015), KNApSAcK Database


Phytotoxin_number: T1130
Phytotoxin_name: Convalloside
CASRN: 13473-51-3
Major_plant_genus: Convallaria, Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: CAYUJEAJKPLCAV-TZOZDROWSA-N
Molecular_formula: C35H52O15
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

References:
Kubelka et al. (1974), Teuscher and Lindequist (2010), Roth et al. (2012), Plancic et al. (2015), KNApSAcK Database


Phytotoxin_number: T1132
Phytotoxin_name: Convallatoxol
CASRN: 3253-62-1
Major_plant_genus: Convallaria, Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: UQEKVLJMBGSQGS-JQKSAQOKSA-N
Molecular_formula: C29H44O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Plancic et al. (2015)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O


Phytotoxin_number: T1133
Phytotoxin_name: Lokundjoside
CASRN: 6869-51-8
Major_plant_genus: Convallaria, Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WRORFDCUNLGVJF-KYPKZMEESA-N
Molecular_formula: C29H44O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Plancic et al. (2015)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O


Phytotoxin_number: T1134
Phytotoxin_name: Frugoside
CASRN: 546-02-1
Major_plant_genus: Coronilla
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WPVGSIBYLZQSIK-VEZJFPMXSA-N
Molecular_formula: C29H44O9
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)O)O


Phytotoxin_number: T1135
Phytotoxin_name: Hyrcanoside
CASRN: 15001-93-1
Major_plant_genus: Coronilla, Securigera
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: HFXNSSUZFCOFIY-XOHMQVQDSA-N
Molecular_formula: C34H48O14
References: Teuscher and Lindequist (2010), EFSA Report (2012)
Stereo_SMILES:
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O


Phytotoxin_number: T1136
Phytotoxin_name: Deglucohyrcanoside
CASRN: 14614-16-5
Major_plant_genus: Coronilla, Securigera
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: ZQVQSPBMCILIHV-PZZYZECVSA-N
Molecular_formula: C28H38O9
References: Teuscher and Lindequist (2010), EFSA Report (2012)
Stereo_SMILES:
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O


Phytotoxin_number: T1137
Phytotoxin_name: Purpurea glycoside A (Glucodigitoxin)
CASRN: 19855-40-4
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WJOCFXCSQDOQQR-MIKBVDKDSA-N
Molecular_formula: C47H74O18
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)O)O


Phytotoxin_number: T1138
Phytotoxin_name: Purpurea glycoside B (Glucogitoxin)
CASRN: 19855-39-1
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: XBTFSPYPZZJUIG-LAFKWZLNSA-N
Molecular_formula: C47H74O19
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(C[C@@H]([C@@H]8C9=CC(=O)OC9)O)O)C)C)C)O)O


Phytotoxin_number: T1139
Phytotoxin_name: Lanatoside A
CASRN: 17575-20-1
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: YFGQJKBUXPKSAW-YSTAXILLSA-N
Molecular_formula: C49H76O19
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O


Phytotoxin_number: T1140
Phytotoxin_name: Lanatoside B
CASRN: 17575-21-2
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: XVAPNQFQPDAROQ-CAPSWCROSA-N
Molecular_formula: C49H76O20
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O


Phytotoxin_number: T1141
Phytotoxin_name: Lanatoside C
CASRN: 17575-22-3
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: JAYAGJDXJIDEKI-PTGWOZRBSA-N
Molecular_formula: C49H76O20
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O


Phytotoxin_number: T1142
Phytotoxin_name: Digitoxin
CASRN: 71-63-6
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WDJUZGPOPHTGOT-XUDUSOBPSA-N
Molecular_formula: C41H64O13
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

References:
Kaiser (1966), Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1143
Phytotoxin_name: Diginatin
CASRN: 52589-12-5
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: AASCKLXRKILUGL-KDVLELMDSA-N
Molecular_formula: C41H64O15
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O


Phytotoxin_number: T1144
Phytotoxin_name: Digoxin
CASRN: 20830-75-5
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Molecular_formula: C41H64O14
References: Duke and Williams (1977), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O


Phytotoxin_number: T1145
Phytotoxin_name: Gitoxin
CASRN: 4562-36-1
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: LKRDZKPBAOKJBT-CNPIRKNPSA-N
Molecular_formula: C41H64O14
References: KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O


Phytotoxin_number: T1146
Phytotoxin_name: Acetyldigitoxin
CASRN: 1111-39-3
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: HPMZBILYSWLILX-UMDUKNJSSA-N
Molecular_formula: C43H66O14
References: Kaiser (1966), Duke and Williams (1977), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O


Phytotoxin_number: T1147
Phytotoxin_name: Neoodorobioside
CASRN: 114586-47-9
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: NBMKMJSSZYZNRL-PJYLQJJWSA-N
Molecular_formula: C36H56O13
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)O


Phytotoxin_number: T1148
Phytotoxin_name: Glucoevatromonoside
CASRN: 6022-97-5
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: BKLVUVLBSZAKIF-DQEYRRRMSA-N
Molecular_formula: C35H54O12
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1149
Phytotoxin_name: Glucogitoroside
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: ZTPANAJOTNUCEO-ZEXCXVLLSA-N
Molecular_formula: C35H54O13
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1150
Phytotoxin_name: Digitalinum verum (Glucostrospeside)
CASRN: 752-61-4
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: CKNOLMVLQUPVMU-YMMLYESFSA-N
Molecular_formula: C36H56O14
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1151
Phytotoxin_name: Glucogitaloxin
CASRN: 11013-71-1
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: DVZRMNUVMZDNJY-YFWSQMBUSA-N
Molecular_formula: C48H74O20
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O


Phytotoxin_number: T1152
Phytotoxin_name: Glucoverodoxin
CASRN: 6022-99-7
Major_plant_genus: Digitalis
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: SVNMSAUVRSRHGA-UUXWYOJBSA-N
Molecular_formula: C37H56O15
References: Kaiser (1966), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1154
Phytotoxin_name: Erysimoside
CASRN: 7082-34-0
Major_plant_genus: Erysimum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: KQBVSIZPUWODNU-VRQSBXMXSA-N
Molecular_formula: C35H52O14
References: Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1155
Phytotoxin_name: Glucoerysimoside
Major_plant_genus: Erysimum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: ZGRREZOFNHXSDO-VMTYCDRCSA-N
Molecular_formula: C41H62O19
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O


Phytotoxin_number: T1156
Phytotoxin_name: Erychroside
CASRN: 630-65-9
Major_plant_genus: Erysimum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: GPMRZMZJGUPWPZ-BRBRUXTHSA-N
Molecular_formula: C34H50O13
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O


Phytotoxin_number: T1157
Phytotoxin_name: Strophalloside
CASRN: 4336-94-1
Major_plant_genus: Convallaria, Ornithogalum, Erysimum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: HULMNSIAKWANQO-ABOSTDGNSA-N
Molecular_formula: C29H42O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Plancic et al. (2015)
Stereo_SMILES:
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O


Phytotoxin_number: T1158
Phytotoxin_name: Cheirotoxine
CASRN: 7044-33-9
Major_plant_genus: Erysimum
Additional_plant_genus: Cheiranthus
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: CAYUJEAJKPLCAV-XXCZCDTISA-N
Molecular_formula: C35H52O15
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1160
Phytotoxin_name: Erysimole
CASRN: 11006-14-7
Major_plant_genus: Erysimum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: FWXUQGTVECLNCB-OKDYQEHCSA-N
Molecular_formula: C35H54O14
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O


Phytotoxin_number: T1161
Phytotoxin_name: Glucodigifucoside
CASRN: 2446-63-1
Major_plant_genus: Erysimum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: OQZGLOBKVNEEPK-HYYJYYHTSA-N
Molecular_formula: C35H54O13
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1163
Phytotoxin_name: Evonoside
CASRN: 34431-62-4
Major_plant_genus: Euonymus
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: XGXBZAKHPZJFOQ-RRAKZCAWSA-N
Molecular_formula: C41H64O18
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O


Phytotoxin_number: T1164
Phytotoxin_name: Evobioside
CASRN: 79435-42-0
Major_plant_genus: Euonymus
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: OQZGLOBKVNEEPK-INRWAQKZSA-N
Molecular_formula: C35H54O13
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1165
Phytotoxin_name: Evomonoside
CASRN: 508-93-0
Major_plant_genus: Euonymus
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WQMLFJWIKARBFW-BKKMTDGVSA-N
Molecular_formula: C29H44O8
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O


Phytotoxin_number: T1166
Phytotoxin_name: Corchoroside A
CASRN: 508-76-9
Major_plant_genus: Erysimum, Sisymbrium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: QBILRDAMJUPXCX-PDSBPYSYSA-N
Molecular_formula: C29H42O9
References: Duke and Williams (1977), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O


Phytotoxin_number: T1167
Phytotoxin_name: Oleandrin
CASRN: 465-16-7
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: JLPDBLFIVFSOCC-XYXFTTADSA-N
Molecular_formula: C32H48O9
Stereo_SMILES:
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O

References:
Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1168
Phytotoxin_name: Odoroside H
CASRN: 18810-25-8
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: VPUNMTHWNSJUOG-HYDVPRFCSA-N
Molecular_formula: C30H46O8
References: Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O


Phytotoxin_number: T1169
Phytotoxin_name: Odoroside A
CASRN: 12738-19-1
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: YBZZSZQZDODUAA-FNFYTULRSA-N
Molecular_formula: C30H46O7
References: Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O


Phytotoxin_number: T1170
Phytotoxin_name: Adynerin
CASRN: 35109-93-4
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: BYZQVAOKDQTHHP-QFUJVLJYSA-N
Molecular_formula: C30H44O7
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O

References:
Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1171
Phytotoxin_name: Oleaside A
CASRN: 69686-84-6
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: DFDVWAJDFYYBAC-SHUXUZSSSA-N
Molecular_formula: C30H44O7
References: Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)OC)O


Phytotoxin_number: T1172
Phytotoxin_name: Strospeside
CASRN: 595-21-1
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: CPFNIKYEDJFRAT-RVPZLBNISA-N
Molecular_formula: C30H46O9
References: Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O


Phytotoxin_number: T1173
Phytotoxin_name: Neritaloside
CASRN: 465-13-4
Major_plant_genus: Nerium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: UZQOZJNEDXAJEZ-VZJXLKLWSA-N
Molecular_formula: C32H48O10
References: Langford and Boor (1996), Wang et al. (2000), Bandara et al. (2010), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O


Phytotoxin_number: T1174
Phytotoxin_name: Rhodexin A
CASRN: 545-49-3
Major_plant_genus: Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: HFMLTKBZNAPPNY-CEKKCSHUSA-N
Molecular_formula: C29H44O9
References: Teuscher and Lindequist (2010), Plancic et al. (2015)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O


Phytotoxin_number: T1175
Phytotoxin_name: Rhodexoside
CASRN: 39007-98-2
Major_plant_genus: Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: JSZSULSFHPSNTE-OSUGLFFKSA-N
Molecular_formula: C35H54O14
References: Teuscher and Lindequist (2010), Plancic et al. (2015)
Stereo_SMILES:
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


Phytotoxin_number: T1176
Phytotoxin_name: Tholloside
CASRN: 6875-30-5
Major_plant_genus: Ornithogalum
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: AZOXLPPOBHVORY-MEYXTMGPSA-N
Molecular_formula: C29H42O11
References: Teuscher and Lindequist (2010), Plancic et al. (2015)
Stereo_SMILES:
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O


Phytotoxin_number: T1179
Phytotoxin_name: Helveticoside (Erisimin)
CASRN: 630-64-8
Major_plant_genus: Erysimum, Sisymbrium
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: QBILRDAMJUPXCX-AGAUEGNUSA-N
Molecular_formula: C29H42O9
References: Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O


Phytotoxin_number: T1180
Phytotoxin_name: Peruvoside
CASRN: 1182-87-2
Major_plant_genus: Thevetia
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: PMTSPAGBAFCORP-HBUONDEYSA-N
Molecular_formula: C30H44O9
References: Teuscher and Lindequist (2010), Kohls et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O


Phytotoxin_number: T1181
Phytotoxin_name: Thevetin A
CASRN: 37933-66-7
Major_plant_genus: Thevetia
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: WPNLWBRKPZXVGD-QMFRUYISSA-N
Molecular_formula: C42H64O19
References: Teuscher and Lindequist (2010), Kohls et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O


Phytotoxin_number: T1182
Phytotoxin_name: Thevetin B (Cerberoside)
CASRN: 27127-79-3
Major_plant_genus: Thevetia
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: GZVMBXDQUQRICT-RCGIHWJFSA-N
Molecular_formula: C42H66O18
References: Teuscher and Lindequist (2010), Kohls et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O


Phytotoxin_number: T1183
Phytotoxin_name: Thevetin C
CASRN: 1357089-32-7
Major_plant_genus: Thevetia
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: GRAPNMOWHGCRLX-PPVIYJMXSA-N
Molecular_formula: C42H66O19
References: Teuscher and Lindequist (2010), Kohls et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O


Phytotoxin_number: T1184
Phytotoxin_name: Neriifolin
CASRN: 466-07-9
Major_plant_genus: Thevetia
PSM_class: Steroid, Steroid glycoside, Cardenolide glycoside
InChIKey: VPUNMTHWNSJUOG-BAOINKAISA-N
Molecular_formula: C30H46O8
References: KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O


Phytotoxin_number: T1217
Phytotoxin_name: Daphnetoxin
CASRN: 28164-88-7
Major_plant_genus: Daphne
PSM_class: Terpene, Diterpene
InChIKey: LGEROVMQYFTBDI-FFIGBMOQSA-N
Molecular_formula: C27H30O8
References: Teuscher and Lindequist (2010), Roth et al. (2012), Goerick and Melzig (2013), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C


Phytotoxin_number: T1218
Phytotoxin_name: Mezerein
CASRN: 34807-41-5
Major_plant_genus: Daphne
PSM_class: Terpene, Diterpene
InChIKey: DLEDLHFNQDHEOJ-UDTOXTEMSA-N
Molecular_formula: C38H38O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Goerick and Melzig (2013), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8


Phytotoxin_number: T1219
Phytotoxin_name: Gniditrin
CASRN: 55306-10-0
Major_plant_genus: Daphne
PSM_class: Terpene, Diterpene
InChIKey: NEIGQRKMHFDLTK-YUPNYMRISA-N
Molecular_formula: C37H42O10
References: Teuscher and Lindequist (2010), Roth et al. (2012), Goerick and Melzig (2013), KNApSAcK Database
Stereo_SMILES:
CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C


Phytotoxin_number: T1221
Phytotoxin_name: Ingenol-3,20-dibenzoate
CASRN: 59086-90-7
Major_plant_genus: Euphorbia
PSM_class: Terpene, Diterpene
InChIKey: GIMKEHNOTHXONN-NXBFFCPZSA-N
Molecular_formula: C34H36O7
References: Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6


Phytotoxin_number: T1222
Phytotoxin_name: Ingenol-3-dodecanoate
Major_plant_genus: Euphorbia
PSM_class: Terpene, Diterpene
InChIKey: CUPXSRUXWRMVAW-NRCSZYEJSA-N
Molecular_formula: C35H56O6
References: Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
CCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@](C2=O)([C@]4([C@](C4(C)C)(C[C@H]3C)C)C)C)CO)O)O)C


Phytotoxin_number: T1225
Phytotoxin_name: 13-Hydroxyingenol-3-DMB-13-dodecanoate (EF Cy14)
CASRN: 76663-53-1
Major_plant_genus: Euphorbia
PSM_class: Terpene, Diterpene
InChIKey: HAZRIGCVIAWJTI-YKEFVAIKSA-N
Molecular_formula: C38H60O8
References: Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C


Phytotoxin_number: T1227
Phytotoxin_name: Resiniferatoxin (RL 9)
CASRN: 57444-62-6
Additional_plant_genus: Euphorbia
PSM_class: Terpene, Diterpene
InChIKey: DSDNAKHZNJAGHN-IHCAYWNCSA-N
Molecular_formula: C37H40O9
References: Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C


Phytotoxin_number: T1228
Phytotoxin_name: Euphornin
CASRN: 80454-47-3
Major_plant_genus: Euphorbia
PSM_class: Terpene, Diterpene
InChIKey: BRVXVMOWTHQKHC-NHTJSLHDSA-N
Molecular_formula: C33H44O9
References: Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O


Phytotoxin_number: T1233
Phytotoxin_name: Baccatin III
CASRN: 27548-93-2
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: OVMSOCFBDVBLFW-VHLOTGQHSA-N
Molecular_formula: C31H38O11
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C


Phytotoxin_number: T1234
Phytotoxin_name: 10-Deacetylbaccatin III
CASRN: 32981-86-5
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: YWLXLRUDGLRYDR-ZHPRIASZSA-N
Molecular_formula: C29H36O10
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O


Phytotoxin_number: T1235
Phytotoxin_name: 19-Hydroxybaccatin III
CASRN: 78432-78-7
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: SYDMVWLQJZBPIU-VHLOTGQHSA-N
Molecular_formula: C31H38O12
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C


Phytotoxin_number: T1236
Phytotoxin_name: Baccatin I
CASRN: 30244-35-0
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: NHMSEMKTDAYSGW-GBOMIYAHSA-N
Molecular_formula: C32H44O13
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1237
Phytotoxin_name: Baccatin IV
CASRN: 57672-77-2
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: CCJGGIKEFAWREN-WBPIOOJSSA-N
Molecular_formula: C32H44O14
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1238
Phytotoxin_name: Baccatin VI
CASRN: 57672-79-4
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: UJFKTEIDORFVQS-SKNQRQHZSA-N
Molecular_formula: C37H46O14
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1239
Phytotoxin_name: Taxusin
CASRN: 19605-80-2
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: SKJSIVQEPKBFTJ-HUWILPJBSA-N
Molecular_formula: C28H40O8
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1240
Phytotoxin_name: Taxinine
CASRN: 3835-52-7
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: BAYHEZUZRPMUDM-RZHPVIQDSA-N
Molecular_formula: C35H42O9
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1241
Phytotoxin_name: Taxinine B
CASRN: 18457-44-8
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: SLJNSLIEGINNEE-UWUOQQJISA-N
Molecular_formula: C37H44O11
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1242
Phytotoxin_name: Taxchinin A
CASRN: 146621-74-1
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: VETCXRGMQJYOHM-JGYXPHOZSA-N
Molecular_formula: C33H42O11
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4


Phytotoxin_number: T1243
Phytotoxin_name: Taxacin
CASRN: 117229-54-6
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: QSCIDKJZGZYKSP-KCCIQLONSA-N
Molecular_formula: C44H48O15
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6


Phytotoxin_number: T1244
Phytotoxin_name: Taxagifine
CASRN: 81489-69-2
Major_plant_genus: Taxus
PSM_class: Terpene, Diterpene
InChIKey: FQCUWQFKTUBVLA-PGBLWRDZSA-N
Molecular_formula: C37H44O13
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5


Phytotoxin_number: T1245
Phytotoxin_name: Taxine B
CASRN: 1361-50-8
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: XMZFIBDTPOUHMW-IMJFYWAGSA-N
Molecular_formula: C33H45NO8
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C

References:
Hook et al. (1999), Wilson et al. (2001), Beyer et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1246
Phytotoxin_name: Isotaxin B
CASRN: 172617-92-4
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: OURHPCGFY-IMJFYWAGSA-N
Molecular_formula: C33H45NO8
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)O


Phytotoxin_number: T1247
Phytotoxin_name: Taxine A
CASRN: 1361-49-5
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: KOTXAHKUCAQPQA-MCBQMXOVSA-N
Molecular_formula: C35H47NO10
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O


Phytotoxin_number: T1249
Phytotoxin_name: Taxol (Paclitaxel)
CASRN: 33069-62-4
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Molecular_formula: C47H51NO14
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C


Phytotoxin_number: T1250
Phytotoxin_name: Taxol B (Cephalomannine)
CASRN: 71610-00-9
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: DBXFAPJCZABTDR-WBYYIXQISA-N
Molecular_formula: C45H53NO14
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O


Phytotoxin_number: T1251
Phytotoxin_name: Taxol C
CASRN: 153415-45-3
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: BEHTXUBGUDGCNQ-IEAAAIHOSA-N
Molecular_formula: C46H57NO14
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O


Phytotoxin_number: T1252
Phytotoxin_name: 10-Deacetyltaxol A
CASRN: 78432-77-6
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: TYLVGQKNNUHXIP-MHHARFCSSA-N
Molecular_formula: C45H49NO13
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O


Phytotoxin_number: T1253
Phytotoxin_name: 10-Deacetyltaxol B
CASRN: 76429-85-1
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: ADDGUHVEJPNWQZ-GJKIWTKTSA-N
Molecular_formula: C43H51NO13
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O


Phytotoxin_number: T1254
Phytotoxin_name: Taxine I
CASRN: 101981-13-9
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: ZJHORUWDAUIHTD
Molecular_formula: C37H49NO10
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@](CC1=O)(C2(C)C)O)OC(=O)C)OC(=O)C[C@H](c1ccccc1)N(C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1255
Phytotoxin_name: Taxine II
CASRN: 110042-00-7
Major_plant_genus: Taxus
PSM_class: Alkaloid, Terpenoid alkaloid, Diterpenoid alkaloid
InChIKey: UJARNTWLSVMUJF-HHNKTFFCSA-N
Molecular_formula: C37H49NO9
References: Hook et al. (1999), Wilson et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C


Phytotoxin_number: T1260
Phytotoxin_name: Carboxyatractyloside
CASRN: 35988-42-2
Major_plant_genus: Xanthium
PSM_class: Terpene, Diterpene, Diterpene glycoside
InChIKey: AQFATIOBERWBDY-LNQSNDDKSA-N
Molecular_formula: C31H46O18S2
References: Roth et al. (2012), EFSA Report (2012)
Stereo_SMILES:
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O


Phytotoxin_number: T1261
Phytotoxin_name: Carboxyatractyloside dipotassium salt
CASRN: 33286-30-5
Major_plant_genus: Xanthium
PSM_class: Terpene, Diterpene, Diterpene glycoside
InChIKey: FPJGZZYAZUKPAD-WWJHHVHBSA-L
Molecular_formula: C31H44O18S2K2
References: Roth et al. (2012), EFSA Report (2012)
Stereo_SMILES:
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)[O-])C(=O)[O-])[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]


Phytotoxin_number: T1262
Phytotoxin_name: Grayanotoxin I (Andromedotoxin)
CASRN: 4720-09-6
Major_plant_genus: Andromeda, Kalmia, Leucothoe, Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: NXCYBYJXCJWMRY-VGBBEZPXSA-N
Stereo_SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Molecular_formula: C22H36O7
References:
Duke and Williams (1977), Chung (1979), Holstege et al. (2001), Gunduz et al. (2008), Teuscher and Lindequist (2010),  Qiang et al. (2011), Roth et al. (2012), Popescu and Kopp (2013), EFSA Report (2012), Li et al. (2013), KNApSAcK Database


Phytotoxin_number: T1263
Phytotoxin_name: Grayanotoxin II (Andromedenol)
CASRN: 4678-44-8
Major_plant_genus: Kalmia, Leucothoe, Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: KEOQZUCOGXIEQR-LXFHFZRZSA-N
Stereo_SMILES: C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
Molecular_formula: C20H32O5
References:
Holstege et al. (2001), Gunduz et al. (2008), Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013), Li et al. (2013), These et al. (2015)


Phytotoxin_number: T1264
Phytotoxin_name: Grayanotoxin III (Andromedol)
CASRN: 4678-45-9
Major_plant_genus: Kalmia, Leucothoe, Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: BWMFRQKICHXLSH-FIRPSQKQSA-N
Stereo_SMILES: C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
Molecular_formula: C20H34O6
References:
Duke and Williams (1977), Holstege et al. (2001), Gunduz et al. (2008), Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013), Li et al. (2013), These et al. (2015)


Phytotoxin_number: T1271
Phytotoxin_name: Lyoniol A
CASRN: 31136-61-5
Major_plant_genus: Kalmia
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: IONWCZKSTMAXMV-CRRNJOFASA-N
Molecular_formula: C22H34O7
References: Teuscher and Lindequist (2010), Li et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@@H](C2(C)C)O3)[C@]([C@H]4[C@]15C[C@@H](CC4)[C@](C5)(C)O)(C)O)O)O


Phytotoxin_number: T1272
Phytotoxin_name: Kalmitoxin I
CASRN: 56663-60-6
Major_plant_genus: Kalmia
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: HRJZZHMMTOORSG-BPYSUHJDSA-N
Molecular_formula: C20H34O7
References: Teuscher and Lindequist (2010), Li et al. (2013)
Stereo_SMILES:
C[C@]1(C[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]([C@@H]4C[C@@H](C([C@]4([C@@H]([C@H]3O)O)O)(C)C)O)(C)O)O


Phytotoxin_number: T1274
Phytotoxin_name: Kalmitoxin III
CASRN: 72514-64-8
Major_plant_genus: Kalmia
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: KXLBNQTUONJRNV-PMXXCYMTSA-N
Molecular_formula: C22H36O8
References: Teuscher and Lindequist (2010), Li et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O)O


Phytotoxin_number: T1275
Phytotoxin_name: Kalmitoxin IV
Major_plant_genus: Kalmia
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: PDIUEUBWQHNTIE-WSFASAQISA-N
Molecular_formula: C22H34O8
References: Teuscher and Lindequist (2010), Li et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O)O


Phytotoxin_number: T1276
Phytotoxin_name: Kalmitoxin V
CASRN: 72514-66-0
Major_plant_genus: Kalmia
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: UNNXYQQFBSBBGT-DVYZUMFWSA-N
Molecular_formula: C24H36O9
References: Teuscher and Lindequist (2010), Li et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@@H](C2(C)C)O3)[C@]([C@H]4[C@@]15C[C@@]([C@@H]([C@H]5O)CC4)(C)O)(C)O)O)OC(=O)C


Phytotoxin_number: T1277
Phytotoxin_name: Kalmitoxin VI
Major_plant_genus: Kalmia
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: RHDHLQKXFJOPEK-GVTFTIFXSA-N
Molecular_formula: C24H38O10
References: Teuscher and Lindequist (2010), Li et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)[C@H]([C@@H](C4(C)C)O)O)O)O)OC(=O)C


Phytotoxin_number: T1282
Phytotoxin_name: Asebotoxin III
CASRN: 28894-73-7
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: PTPFNNBWQYPEKV-QYFROXPUSA-N
Molecular_formula: C23H36O8
References: Roth et al. (2012), Li et al. (2013)
Stereo_SMILES:
CC(C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@@]4([C@H]([C@@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O)O


Phytotoxin_number: T1283
Phytotoxin_name: Asebotoxin IV
CASRN: 33476-73-2
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: UDJBPAUQWLWDFT-HGAVMHFCSA-N
Molecular_formula: C23H38O8
References: Roth et al. (2012), Li et al. (2013)
Stereo_SMILES:
CCC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O)O


Phytotoxin_number: T1284
Phytotoxin_name: Asebotoxin V
CASRN: 33476-74-3
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: JJRZRLHOOJBTFY-XOMXQSAFSA-N
Molecular_formula: C25H40O9
References: Li et al. (2013)
Stereo_SMILES:
CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)[C@]([C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)(C)O)O)OC(=O)C


Phytotoxin_number: T1285
Phytotoxin_name: Asebotoxin VI
CASRN: 63529-01-1
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: ZWCNTMXQECMWTB-HGAVMHFCSA-N
Molecular_formula: C23H38O8
References: Li et al. (2013)
Stereo_SMILES:
CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)[C@]([C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)(C)O)O)O


Phytotoxin_number: T1286
Phytotoxin_name: Asebotoxin VII
CASRN: 34183-45-4
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: NMZGPDMHNSZZOT-CQXHERNHSA-N
Molecular_formula: C25H38O10
References: Li et al. (2013)
Stereo_SMILES:
CCC(=O)O[C@@H]1[C@H]2CC[C@@]3([C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)OC(=O)C)O


Phytotoxin_number: T1287
Phytotoxin_name: Asebotoxin VIII
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: LXIWLIRNRFFNMR-PQNZVRLMSA-N
Molecular_formula: C25H40O9
References: Li et al. (2013)
Stereo_SMILES:
CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)OC(=O)C)O


Phytotoxin_number: T1288
Phytotoxin_name: Asebotoxin IX
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: BNSBLRVYQNQNCZ-SGRPXQBNSA-N
Molecular_formula: C25H38O8
References: Li et al. (2013)
Stereo_SMILES:
CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)C(=C)[C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)O)OC(=O)C


Phytotoxin_number: T1290
Phytotoxin_name: Pieristoxin G
CASRN: 34206-60-5
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: XSEQBUVOXWTHGU-ZFSHFZNVSA-N
Molecular_formula: C20H32O8
References: Li et al. (2013)
Stereo_SMILES:
C[C@]1(CC23[C@H]([C@@H]1CC[C@]2([C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@@H]([C@H]3O)O)O)(C)C)(C)O)O)O)O


Phytotoxin_number: T1291
Phytotoxin_name: Pieristoxin J
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: XRCWCMXMUOHEKM-TYUXWFJVSA-N
Molecular_formula: C22H34O9
References: Li et al. (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@]3([C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)O)(C)O)O


Phytotoxin_number: T1292
Phytotoxin_name: Rhodojaponin I
CASRN: 26116-88-1
Major_plant_genus: Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: BQXZYRJBFJGDSL-PLZLAMROSA-N
Molecular_formula: C24H36O8
References: Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013), KNApSAcK Database
Stereo_SMILES:
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O


Phytotoxin_number: T1293
Phytotoxin_name: Rhodojaponin II
CASRN: 26116-89-2
Major_plant_genus: Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: FJISLLRXVSQIES-JOIIKWRGSA-N
Molecular_formula: C22H34O7
References: Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O


Phytotoxin_number: T1295
Phytotoxin_name: Rhodojaponin IV
CASRN: 30460-34-5
Major_plant_genus: Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: CLACQPZPBZLUQK-ZQSAPXNLSA-N
Molecular_formula: C24H38O8
References: Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013), KNApSAcK Database
Stereo_SMILES:
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O


Phytotoxin_number: T1296
Phytotoxin_name: Rhodojaponin V
CASRN: 37720-86-8
Major_plant_genus: Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: OHDPFRGZBUACTR-JOIIKWRGSA-N
Molecular_formula: C22H34O7
References: Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O


Phytotoxin_number: T1298
Phytotoxin_name: Rhodojaponin VII
CASRN: 38290-01-6
Major_plant_genus: Rhododendron
PSM_class: Terpene, Diterpene, Grayanoid
InChIKey: WZGFOLQVPYVJCB-CJHYVOLASA-N
Molecular_formula: C24H38O9
References: Teuscher and Lindequist (2010), Qiang et al. (2011), Popescu and Kopp (2013)
Stereo_SMILES:
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)(C)O


Phytotoxin_number: T1304
Phytotoxin_name: Grayanoside B
CASRN: 70474-75-8
Major_plant_genus: Pieris
PSM_class: Terpene, Diterpene glycoside, Grayanoid glycoside
InChIKey: ANXMAYKAWZAHMB-CMCDTBIBSA-N
Molecular_formula: C26H42O9
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O


Phytotoxin_number: T1306
Phytotoxin_name: Globularin
CASRN: 1399-49-1
Major_plant_genus: Globularia
PSM_class: Terpene, Monoterpene conjugate
InChIKey: SCIGYBYAZUFDLA-LUVHZPKESA-N
Molecular_formula: C24H28O11
References: Roth et al. (2012)
Stereo_SMILES:
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O


Phytotoxin_number: T1307
Phytotoxin_name: Globularicisin
CASRN: 76248-14-1
Major_plant_genus: Globularia
PSM_class: Terpene, Monoterpene conjugate
InChIKey: SCIGYBYAZUFDLA-KRQBOUTOSA-N
Molecular_formula: C24H28O11
References: Roth et al. (2012)
Stereo_SMILES:
C1=CC=C(C=C1)/C=C\C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O


Phytotoxin_number: T1312
Phytotoxin_name: Citronellol
CASRN: 106-22-9
Major_plant_genus: Chamaecyparis
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, linear monoterpene
InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC(CCC=C(C)C)CCO
Molecular_formula: C10H20O
References:
Tucker et al. (2000), Bakkali et al. (2008), Emami et al. (2009), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1328
Phytotoxin_name: Bornyl acetate
CASRN: 125-12-2
Major_plant_genus: Abies, Asarum, Mentha, Pinus, Pseudotsuga, Rosmarinus, Solidago, Tanacetum, Thuja, Thymus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: KGEKLUUHTZCSIP-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC(=O)OC1CC2CCC1(C2(C)C)C
Molecular_formula: C12H20O2
References:
Soliman et al. (1994), Abad et al. (1995), Bakkali et al. (2008), Wilczewska er al. (2008), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1332
Phytotoxin_name: Camphene
CASRN: 79-92-5
Major_plant_genus: Abies, Picea, Pseudotsuga, Salvia, Solidago, Thuja
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: CRPUJAZIXJMDBK-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1(C2CCC(C2)C1=C)C
Molecular_formula: C10H16
References:
Bagci and Digrak (1996), Persson et al. (1996), Naser er al. (2005), Bakkali et al. (2008), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1333
Phytotoxin_name: Camphor
CASRN: 76-22-2
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: DSSYKIVIOFKYAU-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1(C2CCC1(C(=O)C2)C)C
Molecular_formula: C10H16O
Major_plant_genus:
Acorus, Achillea, Artemisia, Asarum, Chamaecyparis, Coriandrum, Lavandula, Ocimum, Salvia, Satureja, Tanacetum

References:
Abad et al. (1995), Cavanagh and Wilkinson (2002), Blagojevic et al. (2006), Delamare et al. (2007), Bakkali et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1334
Phytotoxin_name: delta-3-Carene
CASRN: 13466-78-9
Major_plant_genus: Cupressus, Larix, Pinus, Pseudotsuga, Thuja
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: BQOFWKZOCNGFEC-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CCC2C(C1)C2(C)C
Molecular_formula: C10H16
References:
Erdtman et al. (1968), Bagci and Digrak (1996), Grassmann et al. (2003), Judzentiene et al. (2006), Bakkali et al. (2008), Hoerger et al. (2009), Roth et al. (2012),  Selim et al. (2014), Hackenberg et al. (2017), KNApSAcK Database


Phytotoxin_number: T1337
Phytotoxin_name: Carvone
CASRN: 99-49-0
Major_plant_genus: Anethum, Carum, Mentha
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: ULDHMXUKGWMISQ-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CCC(CC1=O)C(=C)C
Molecular_formula: C10H14O
References:
Duke and Williams (1977), Bakkali et al. (2008), Govindarajan et al. (2012), Roth et al. (2012), EFSA Report (2012), KNApSAcK Database


Phytotoxin_number: T1340
Phytotoxin_name: 1,8-Cineole
CASRN: 470-82-6
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: WEEGYLXZBRQIMU-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1(C2CCC(O1)(CC2)C)C
Molecular_formula: C10H18O
Major_plant_genus:
Achillea, Artemisia, Hesperis, Hyssopus, Larix, Laurus, Lavandula, Mentha, Ocimum, Rosmarinus, Salvia, Satureja, Tanacetum, Thymus

References:
Duke and Williams (1977), Soliman et al. (1994), Abad et al. (1995), Miyazawa et al. (1998), Cavanagh and Wilkinson (2002), Dadalioglu and Evrendilek (2004), Delamare et al. (2007), Bakkali et al. (2008), Derwich et al. (2009), Hoerger et al. (2009), Teuscher and Lindequist (2010), Govindarajan et al. (2012), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1343
Phytotoxin_name: Fenchone
CASRN: 1195-79-5
Major_plant_genus: Thuja
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: LHXDLQBQYFFVNW-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1(C2CCC(C2)(C1=O)C)C
Molecular_formula: C10H16O
References:
Duke and Williams (1977), Kim and Ahn (2001), Naser er al. (2005), Bakkali et al. (2008), KNApSAcK Database


Phytotoxin_number: T1344
Phytotoxin_name: Fenchol
CASRN: 1632-73-1
Major_plant_genus: Chamaecyparis, Foeniculum
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: IAIHUHQCLTYTSF-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1(C2CCC(C2)(C1O)C)C
Molecular_formula: C10H18O
References:
Tucker et al. (2000), Judzentiene et al. (2006), Bakkali et al. (2008), Emami et al. (2009), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1347
Phytotoxin_name: (+)-Limonene
CASRN: 5989-27-5
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: XMGQYMWWDOXHJM-JTQLQIEISA-N
Stereo_SMILES: CC1=CC[C@@H](CC1)C(=C)C
Molecular_formula: C10H16
Major_plant_genus:
Anethum, Carum, Chamaecyparis, Chenopodium, Coriandrum, Cupressus, Foeniculum, Juniperus, Laurus, Picea, Pinus, Pseudotsuga, Rosmarinus, Solidago, Thuja

References:
Erdtman et al. (1968), Soliman et al. (1994), Bagci and Digrak (1996), Persson et al. (1996), Tucker et al. (2000), Grassmann et al. (2003), Dadalioglu and Evrendilek (2004), Shamir et al. (2004), Gonny et al. (2004), Naser er al. (2005), Bakkali et al. (2008), Derwich et al. (2009), Emami et al. (2009), Hoerger et al. (2009), Govindarajan et al. (2012), Roth et al. (2012), Selim et al. (2014), Hackenberg et al. (2017), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1348
Phytotoxin_name: (-)-Limonene
CASRN: 5989-54-8
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: XMGQYMWWDOXHJM-SNVBAGLBSA-N
Stereo_SMILES: CC1=CC[C@H](CC1)C(=C)C
Molecular_formula: C10H16
Major_plant_genus:
Anethum, Carum, Chamaecyparis, Chenopodium, Coriandrum, Cupressus, Foeniculum, Juniperus, Laurus, Picea, Pinus, Pseudotsuga, Rosmarinus, Solidago, Thuja

References:
Erdtman et al. (1968), Soliman et al. (1994), Bagci and Digrak (1996), Persson et al. (1996), Miyazawa et al. (1998), Tucker et al. (2000), Grassmann et al. (2003), Dadalioglu and Evrendilek (2004), Shamir et al. (2004), Gonny et al. (2004), Naser er al. (2005), Bakkali et al. (2008), Derwich et al. (2009), Emami et al. (2009), Hoerger et al. (2009), Govindarajan et al. (2012), Roth et al. (2012), Selim et al. (2014), Hackenberg et al. (2017), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1350
Phytotoxin_name: Menthone
CASRN: 89-80-5
Major_plant_genus: Mentha
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: NFLGAXVYCFJBMK-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1CCC(C(=O)C1)C(C)C
Molecular_formula: C10H18O
References:
Franzios et al. (1997), Miyazawa et al. (1998), Bakkali et al. (2008), Mahboubi and Haghi (2008), KNApSAcK Database


Phytotoxin_number: T1351
Phytotoxin_name: Menthofurane
CASRN: 494-90-6
Major_plant_genus: Mentha
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: YGWKXXYGDYYFJU-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1CCC2=C(C1)OC=C2C
Molecular_formula: C10H14O
References:
Miyazawa et al. (1998), Bakkali et al. (2008), Mahboubi and Haghi (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1353
Phytotoxin_name: beta-Phellandrene
CASRN: 555-10-2
Major_plant_genus: Anethum, Juniperus, Lavandula, Petroselinum, Picea, Rosmarinus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: LFJQCDVYDGGFCH-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC(C)C1CCC(=C)C=C1
Molecular_formula: C10H16
References:
Bagci and Digrak (1996), Persson et al. (1996), Cavanagh and Wilkinson (2002), Diaz et al. (2002), Gonny et al. (2004), Bakkali et al. (2008), Hoerger et al. (2009), KNApSAcK Database


Phytotoxin_number: T1354
Phytotoxin_name: (+)-alpha-Pinene
CASRN: 7785-70-8
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: GRWFGVWFFZKLTI-RKDXNWHRSA-N
Stereo_SMILES: CC1=CC[C@@H]2C[C@H]1C2(C)C
Molecular_formula: C10H16
Major_plant_genus:
Anethum, Chamaecyparis, Coriandrum, Cupressus, Foeniculum, Hesperis, Juniperus, Larix, Laurus, Petroselinum, Picea, Pinus, Pseudotsuga, Rosmarinus, Solidago, Tanacetum, Thuja

References:
Erdtman et al. (1968), Soliman et al. (1994), Abad et al. (1995), Bagci and Digrak (1996), Persson et al. (1996), Tucker et al. (2000), Diaz et al. (2002), Grassmann et al. (2003), Dadalioglu and Evrendilek (2004), Shamir et al. (2004), Gonny et al. (2004), Judzentiene et al. (2006), Bakkali et al. (2008), Derwich et al. (2009), Emami et al. (2009), Hoerger et al. (2009), Roth et al. (2012), Selim et al. (2014), Hackenberg et al. (2017), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1355
Phytotoxin_name: (-)-alpha-Pinene
CASRN: 7785-26-4
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: GRWFGVWFFZKLTI-IUCAKERBSA-N
Stereo_SMILES: CC1=CC[C@H]2C[C@@H]1C2(C)C
Molecular_formula: C10H16
Major_plant_genus:
Anethum, Chamaecyparis, Coriandrum, Cupressus, Foeniculum, Hesperis, Juniperus, Larix, Laurus, Petroselinum, Picea, Pinus, Pseudotsuga, Rosmarinus, Solidago, Tanacetum, Thuja

References:
Erdtman et al. (1968), Soliman et al. (1994), Abad et al. (1995), Bagci and Digrak (1996), Persson et al. (1996), Diaz et al. (2002), Bakkali et al. (2008), Hoerger et al. (2009), Teuscher and Lindequist (2010), Selim et al. (2014), Hackenberg et al. (2017), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1356
Phytotoxin_name: (+)-beta-Pinene
CASRN: 19902-08-0
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: WTARULDDTDQWMU-RKDXNWHRSA-N
Stereo_SMILES: CC1([C@@H]2CCC(=C)[C@H]1C2)C
Molecular_formula: C10H16
Major_plant_genus:
Coriandrum, Cupressus, Hesperis, Juniperus, Larix, Laurus, Picea, Pinus, Pseudotsuga, Rosmarinus, Solidago

References:
Erdtman et al. (1968), Bagci and Digrak (1996), Persson et al. (1996), Grassmann et al. (2003), Dadalioglu and Evrendilek (2004), Bakkali et al. (2008), Derwich et al. (2009), Hoerger et al. (2009), Selim et al. (2014), Hackenberg et al. (2017), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1361
Phytotoxin_name: Pulegone
CASRN: 89-82-7
Major_plant_genus: Mentha
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: NZGWDASTMWDZIW-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1CCC(=C(C)C)C(=O)C1
Molecular_formula: C10H16O
References:
Duke and Williams (1977), Franzios et al. (1997), Miyazawa et al. (1998), Bakkali et al. (2008), Mahboubi and Haghi (2008), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1362
Phytotoxin_name: (-)-Sabinene
CASRN: 10408-16-9
Major_plant_genus: Artemisia, Chamaecyparis, Cupressus, Hesperis, Rosmarinus, Tanacetum, Thuja
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: NDVASEGYNIMXJL-UWVGGRQHSA-N
Stereo_SMILES: CC(C)[C@@]12CCC(=C)[C@@H]1C2
Molecular_formula: C10H16
References:
Abad et al. (1995), Dadalioglu and Evrendilek (2004), Blagojevic et al. (2006), Bakkali et al. (2008), Derwich et al. (2009), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), Selim et al. (2014), KNApSAcK Database


Phytotoxin_number: T1363
Phytotoxin_name: (+)-Sabinene
CASRN: 2009-00-9
Major_plant_genus: Artemisia, Chamaecyparis, Cupressus, Hesperis, Juniperus, Rosmarinus, Tanacetum, Thuja
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: NDVASEGYNIMXJL-NXEZZACHSA-N
Stereo_SMILES: CC(C)[C@]12CCC(=C)[C@H]1C2
Molecular_formula: C10H16
References:
Abad et al. (1995), Dadalioglu and Evrendilek (2004), Shamir et al. (2004), Blagojevic et al. (2006), Bakkali et al. (2008), Derwich et al. (2009), Hoerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), Selim et al. (2014), KNApSAcK Database


Phytotoxin_number: T1366
Phytotoxin_name: Sabinyl acetate
CASRN: 3536-54-7
Major_plant_genus: Artemisia, Juniperus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: PBWRFXQNNGSAQG-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC(C)C12CC1C(=C)C(C2)OC(=O)C
Molecular_formula: C12H18O2
References:
Blagojevic et al. (2006), Bakkali et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1367
Phytotoxin_name: alpha-Terpinene
CASRN: 99-86-5
Major_plant_genus: Anethum, Chamaecyparis, Chenopodium, Coriandrum, Laurus, Rosmarinus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: YHQGMYUVUMAZJR-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CC=C(CC1)C(C)C
Molecular_formula: C10H16
References:
Tucker et al. (2000), Dadalioglu and Evrendilek (2004), Bakkali et al. (2008), Derwich et al. (2009), Emami et al. (2009), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1368
Phytotoxin_name: gamma-Terpinene
CASRN: 99-85-4
Major_plant_genus: Anethum, Chamaecyparis, Coriandrum, Rosmarinus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: YKFLAYDHMOASIY-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CCC(=CC1)C(C)C
Molecular_formula: C10H16
References:
Tucker et al. (2000), Bakkali et al. (2008), Emami et al. (2009), Hoerger et al. (2009), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1369
Phytotoxin_name: Terpinen-4-ol
CASRN: 562-74-3
Major_plant_genus: Chamaecyparis, Juniperus, Laurus, Lavandula, Pseudotsuga
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CCC(CC1)(C(C)C)O
Molecular_formula: C10H18O
References:
Tucker et al. (2000), Cavanagh and Wilkinson (2002), Dadalioglu and Evrendilek (2004), Shamir et al. (2004), Bakkali et al. (2008), Derwich et al. (2009), Emami et al. (2009), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1370
Phytotoxin_name: alpha-Terpineol
CASRN: 98-55-5
Major_plant_genus: Chamaecyparis, Juniperus, Laurus, Mentha, Pseudotsuga, Thymus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: WUOACPNHFRMFPN-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CCC(CC1)C(C)(C)O
Molecular_formula: C10H18O
References:
Erdtman et al. (1968), Duke and Williams (1977), Dadalioglu and Evrendilek (2004), Bakkali et al. (2008), Derwich et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1371
Phytotoxin_name: alpha-Terpinyl acetate
CASRN: 80-26-2
Major_plant_genus: Juniperus, Laurus
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: IGODOXYLBBXFDW-UHFFFAOYSA-N
Stereo_SMILES: NI
Canonical_SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C
Molecular_formula: C12H20O2
References:
Gonny et al. (2004), Dadalioglu and Evrendilek (2004), Bakkali et al. (2008), Derwich et al. (2009), KNApSAcK Database


Phytotoxin_number: T1372
Phytotoxin_name: (-)-Thujone ((-)-alpha-Thujone)
CASRN: 546-80-5
Additional_plant_genus: Essential oil
PSM_class: Terpene, Monoterpene, cyclic monoterpene
InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N
Stereo_SMILES: C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C
Molecular_formula: C10H16O
Major_plant_genus:
Achillea, Artemisia, Chamaecyparis, Chenopodium, Cupressus, Lavandula, Ocimum, Salvia, Tanacetum, Thuja

References:
Abad et al. (1995), Naser er al. (2005), Blagojevic et al. (2006), Delamare et al. (2007), Bakkali et al. (2008), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1378
Phytotoxin_name: Paeoniflorin
CASRN: 23180-57-6
Major_plant_genus: Paeonia
PSM_class: Terpene, Monoterpene, Monoterpene glycoside, Pinane derivative
InChIKey: YKRGDOXKVOZESV-WRJNSLSBSA-N
Molecular_formula: C23H28O11
References: Yamamoto (1988), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O


Phytotoxin_number: T1379
Phytotoxin_name: Albiflorin
CASRN: 39011-90-0
Major_plant_genus: Paeonia
PSM_class: Terpene, Monoterpene, Monoterpene glycoside, Pinane derivative
InChIKey: QQUHMASGPODSIW-ICECTASOSA-N
Molecular_formula: C23H28O11
References: Yamamoto (1988), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O


Phytotoxin_number: T1380
Phytotoxin_name: Oxypaeoniflorin
CASRN: 39011-91-1
Major_plant_genus: Paeonia
PSM_class: Terpene, Monoterpene, Monoterpene glycoside, Pinane derivative
InChIKey: FCHVXNVDFYXLIL-WRJNSLSBSA-N
Molecular_formula: C23H28O12
References: Yamamoto (1988), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O


Phytotoxin_number: T1381
Phytotoxin_name: Benzoylpaeoniflorin
CASRN: 38642-49-8
Major_plant_genus: Paeonia
PSM_class: Terpene, Monoterpene, Monoterpene glycoside, Pinane derivative
InChIKey: LATYEZNGPQKAIK-HRCYFWENSA-N
Molecular_formula: C30H32O12
References: Yamamoto (1988), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O


Phytotoxin_number: T1382
Phytotoxin_name: Benzoyloxypaeoniflorin
CASRN: 72896-40-3
Major_plant_genus: Paeonia
PSM_class: Terpene, Monoterpene, Monoterpene glycoside, Pinane derivative
InChIKey: VIWQCBZFJFSCLC-HRCYFWENSA-N
Molecular_formula: C30H32O13
References: Yamamoto (1988), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O


Phytotoxin_number: T1383
Phytotoxin_name: Galloylpaeoniflorin
CASRN: 122965-41-7
Major_plant_genus: Paeonia
PSM_class: Terpene, Monoterpene, Monoterpene glycoside, Pinane derivative
InChIKey: KLFIUQCKSSAFFU-ANNBSXMPSA-N
Molecular_formula: C30H32O15
References: Yamamoto (1988), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O


Phytotoxin_number: T1401
Phytotoxin_name: Vaccinoside
CASRN: 36138-58-6
Major_plant_genus: Andromeda
PSM_class: Terpene, Monoterpene, Iridoid glycoside
InChIKey: WJPRKOJNQIZCGY-OZOLURDPSA-N
Molecular_formula: C25H28O13
References: Chung (1979), Teuscher and Lindequist (2010), Roth et al. (2012), EFSA Report (2012)
Stereo_SMILES:
C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(COC(=O)/C=C/C4=CC=C(C=C4)O)O


Phytotoxin_number: T1402
Phytotoxin_name: Aucubin
CASRN: 479-98-1
Major_plant_genus: Aucuba, Buddleja, Paulownia, Pedicularis, Rhinanthus
Additional_plant_genus: Erinus, Euphrasia, Lathraea, Plantago, Verbascum, Verbena
PSM_class: Terpene, Monoterpene, Iridoid glycoside
InChIKey: RJWJHRPNHPHBRN-FKVJWERZSA-N
Stereo_SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular_formula: C15H22O9
References:
Berg et al. (1984), Bartholomaeus and Ahokas (1995), Kang et al. (1999), Houghton et al. (2003), Roth et al. (2012), Venditti et al. (2016), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1404
Phytotoxin_name: Durantoside I
CASRN: 53526-67-3
Major_plant_genus: Duranta
PSM_class: Terpene, Monoterpene, Iridoid glycoside
InChIKey: YRARGBWFOYODHQ-IQHUSNMXSA-N
Molecular_formula: C26H32O13
References: clinitox.ch
Stereo_SMILES:
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O


Phytotoxin_number: T1405
Phytotoxin_name: Durantoside II
CASRN: 533526-66-2
Major_plant_genus: Duranta
PSM_class: Terpene, Monoterpene, Iridoid glycoside
InChIKey: DVQVHBAATHWQAS-OALRNCSFSA-N
Molecular_formula: C27H34O14
References: clinitox.ch
Stereo_SMILES:
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)O


Phytotoxin_number: T1406
Phytotoxin_name: Agnuside
CASRN: 11027-63-7
Major_plant_genus: Rhinanthus
PSM_class: Terpene, Monoterpene, Iridoid glycoside
InChIKey: GLACGTLACKLUJX-QNAXTHAFSA-N
Molecular_formula: C22H26O11
References: Roth et al. (2010), KNApSAcK Database
Stereo_SMILES:
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O


Phytotoxin_number: T1418
Phytotoxin_name: 6'-O-Apiosylebuloside
CASRN: 107882-65-5
Major_plant_genus: Sambucus
PSM_class: Terpene, Monoterpene, Iridoid glycoside
InChIKey: VKYOWGROFJYPNK-DEGRALJSSA-N
Molecular_formula: C26H40O14
References: Roth et al. (2012)
Stereo_SMILES:
CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C)C(=O)C[C@@H]2C(=CO1)CO[C@H]1[C@H](C([C@@H](C(CO)O1)OC1C(C(CO)(CO1)O)O)O)O


Phytotoxin_number: T1421
Phytotoxin_name: Oleuropein
CASRN: 32619-42-4
Major_plant_genus: Ligustrum
PSM_class: Terpene, Monoterpene, Secoiridoid, Secoiridoid glycoside
InChIKey: RFWGABANNQMHMZ-ZCHJGGQASA-N
Molecular_formula: C25H32O13
References: Romani et al. (2000), Roth et al. (2012), clinitox.ch
Stereo_SMILES:
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O


Phytotoxin_number: T1422
Phytotoxin_name: Ligstroside
CASRN: 35897-92-8
Major_plant_genus: Ligustrum
PSM_class: Terpene, Monoterpene, Secoiridoid, Secoiridoid glycoside
InChIKey: GMQXOLRKJQWPNB-MVVLSVRYSA-N
Molecular_formula: C25H32O12
References: Romani et al. (2000), Roth et al. (2012), clinitox.ch
Stereo_SMILES:
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O


Phytotoxin_number: T1433
Phytotoxin_name: Ptaquiloside (Braxin C)
CASRN: 87625-62-5
Major_plant_genus: Pteridium
PSM_class: Terpene, Sesquiterpene, Norsesquiterpene
InChIKey: GPHSJPVUEZFIDE-YVPLJZHISA-N
Stereo_SMILES: C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular_formula: C20H30O8
References:
Rasmussen et al. (2003), Rasmussen et al. (2005), Hoerger et al. (2009), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1436
Phytotoxin_name: Pterosin B
CASRN: 34175-96-7
Major_plant_genus: Pteridium
PSM_class: Terpene, Sesquiterpene, Norsesquiterpene
InChIKey: SJNCSXMTBXDZQA-SECBINFHSA-N
Stereo_SMILES: C[C@@H]1CC2=CC(=C(C(=C2C1=O)C)CCO)C
Molecular_formula: C14H18O2
References:
Rasmussen et al. (2003), Rasmussen et al. (2005), Hoerger et al. (2009), Teuscher and Lindequist (2010)


Phytotoxin_number: T1460
Phytotoxin_name: Artemisinin
CASRN: 63968-64-9
Major_plant_genus: Artemisia
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Stereo_SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
Molecular_formula: C15H22O5
References:
Kelsey and Shafizadeh (1979), Joerger et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1461
Phytotoxin_name: Absinthin
CASRN: 1362-42-1
Major_plant_genus: Artemisia
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: PZHWYURJZAPXAN-ILOFNVQHSA-N
Molecular_formula: C30H40O6
References: Kelsey and Shafizadeh (1979), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O


Phytotoxin_number: T1462
Phytotoxin_name: Anabsin
CASRN: 72542-39-3
Major_plant_genus: Artemisia
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: OVZIMEDUADJHPN-DNTWSTMTSA-N
Molecular_formula: C30H40O7
References: Kelsey and Shafizadeh (1979), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@@H]5[C@H]6[C@@]7(CC[C@H]8[C@@H](C(=O)O[C@@H]8[C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@]([C@@H]5O)(O7)C)C)C)(C)O


Phytotoxin_number: T1463
Phytotoxin_name: Anabsinthin
CASRN: 6903-12-4
Major_plant_genus: Artemisia
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: XDKZYFZYOVAAKJ-VXVJPEHISA-N
Molecular_formula: C30H40O6
References: Kelsey and Shafizadeh (1979), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C[C@]6([C@@]7([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](O6)(CC[C@@H]8[C@@H]7OC(=O)[C@H]8C)C)C)(C)O


Phytotoxin_number: T1471
Phytotoxin_name: Artemorin
CASRN: 64845-92-7
Major_plant_genus: Artemisia, Tanacetum
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: JNHKVMWTQCZYHK-CVZWCJCVSA-N
Stereo_SMILES: C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2
Molecular_formula: C15H20O3
References:
Kelsey and Shafizadeh (1979), Abad et al. (1995), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1481
Phytotoxin_name: Euparin
CASRN: 532-48-9
Major_plant_genus: Eupatorium
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: OPUFDNZTKHPZHM-UHFFFAOYSA-N
Stereo_SMILES: NS
Canonical_SMILES: CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C
Molecular_formula: C13H12O3
References:
Teuscher and Lindequist (2010), Roth aTeuscher and Lindequist (2010), Roth et al. (2012)nd Daunderer (2012)


Phytotoxin_number: T1482
Phytotoxin_name: Costunolide
CASRN: 553-21-9
Major_plant_genus: Inula, Laurus, Tanacetum
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: HRYLQFBHBWLLLL-IKTIWSOHSA-N
Stereo_SMILES: C/C/1=C/CC/C(=C\[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
Molecular_formula: C15H20O2
References:
Abad et al. (1995), Yoshikawa et al. (2000), Barla et al. (2007), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1483
Phytotoxin_name: Alantolactone
CASRN: 546-43-0
Major_plant_genus: Inula, Telekia
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N
Stereo_SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
Molecular_formula: C15H20O2
References:
Jodynis-Liebert et al. (2000), Teuscher and Lindequist (2010), Roth et al. (2012), Stojakowska et al. (2015), KNApSAcK Database


Phytotoxin_number: T1489
Phytotoxin_name: Santamarin
CASRN: 4290-13-5
Major_plant_genus: Laurus, Tanacetum
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: PLSSEPIRACGCBO-PFFFPCNUSA-N
Stereo_SMILES: CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O
Molecular_formula: C15H20O3
References:
Abad et al. (1995), Yoshikawa et al. (2000), Barla et al. (2007), Teuscher and Lindequist (2010), KNApSAcK Database


Phytotoxin_number: T1494
Phytotoxin_name: Niveusin C
CASRN: 75680-27-2
Major_plant_genus: Helianthus
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: WGVJNQGTZSPMCY-BZHZVRAUSA-N
Stereo_SMILES: C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C
Molecular_formula: C20H26O7
References:
Teuscher and Lindequist (2010), Prasifka et al. (2015), Padilla-Gonzalez et al. (2016), KNApSAcK Database


Phytotoxin_number: T1522
Phytotoxin_name: Telekin
CASRN: 6752-90-5
Major_plant_genus: Telekia
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: LIDPBIULZNRIJE-QHSBEEBCSA-N
Stereo_SMILES: C[C@]12CCCC(=C)[C@@]1(C[C@H]3[C@@H](C2)OC(=O)C3=C)O
Molecular_formula: C15H20O3
References:
Jodynis-Liebert et al. (2000), Teuscher and Lindequist (2010), Roth et al. (2012), Stojakowska et al. (2015)


Phytotoxin_number: T1527
Phytotoxin_name: Tomentosin
CASRN: 33649-15-9
Major_plant_genus: Xanthium
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: AVFIYMSJDDGDBQ-CUOATXAZSA-N
Stereo_SMILES: C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2
Molecular_formula: C15H20O3
References:
McMillan et al. (1975), Rodriguez et al. (1976), Malik et al. (1992), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1528
Phytotoxin_name: Xanthanol
CASRN: 28582-80-1
Major_plant_genus: Xanthium
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: JKIKMDJRHDXNEW-UGKQIFIVSA-N
Stereo_SMILES: C[C@H]1C[C@H]2[C@H](CC=C1[C@@H](C[C@@H](C)O)OC(=O)C)C(=C)C(=O)O2
Molecular_formula: C17H24O5
References:
McMillan et al. (1975), Rodriguez et al. (1976), Malik et al. (1992), Teuscher and Lindequist (2010), Roth et al. (2012)


Phytotoxin_number: T1533
Phytotoxin_name: Lactucin
CASRN: 1891-29-8
Major_plant_genus: Lactuca
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone
InChIKey: VJQAFLAZRVKAKM-VZLIPTOUSA-N
Stereo_SMILES: CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Molecular_formula: C15H16O5
References:
Rees and Harborne (1985), Gromek et al. (1992), Michalska et al. (2009), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1543
Phytotoxin_name: Ixerin F
CASRN: 93236-46-5
Major_plant_genus: Lactuca
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone glycoside
InChIKey: GHVUDSYPMZZROW-NOYJVBPASA-N
Molecular_formula: C21H30O9
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]2C[C@H](C(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O


Phytotoxin_number: T1544
Phytotoxin_name: Lactuside A
CASRN: 106009-43-2
Major_plant_genus: Lactuca
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone glycoside
InChIKey: TZXUUTQEICXCOH-RYGBUWAXSA-N
Molecular_formula: C21H30O9
References: Gromek et al. (1992), Michalska et al. (2009), Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]2CC/C(=C\C[C@@H](/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O


Phytotoxin_number: T1545
Phytotoxin_name: Lactuside C
CASRN: 112408-66-9
Major_plant_genus: Lactuca
PSM_class: Terpene, Sesquiterpene, Sesquiterpenelactone glycoside
InChIKey: ZUNQUEPUGDYLCG-NHDJOBCSSA-N
Molecular_formula: C21H28O9
References: Teuscher and Lindequist (2010)
Stereo_SMILES:
C[C@H]1[C@@H]2C[C@H](C(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O


Phytotoxin_number: T1546
Phytotoxin_name: Crocetin
CASRN: 27876-94-4
Major_plant_genus: Crocus
PSM_class: Terpene, Tetraterpene, Apocarotenoid
InChIKey: PANKHBYNKQNAHN-MQQNZMFNSA-N
Stereo_SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
Molecular_formula: C20H24O4
References:
Tarantilis et al. (1995), Caballero-Ortega et al. (2007), Melnyk et al. (2010), Teuscher and Lindequist (2010), Roth et al. (2012), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1547
Phytotoxin_name: alpha-Crocin
CASRN: 42553-65-1
Major_plant_genus: Crocus
PSM_class: Terpene, Tetraterpene, Apocarotenoid
InChIKey: SEBIKDIMAPSUBY-RTJKDTQDSA-N
Molecular_formula: C44H64O24
Stereo_SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C

References:
Tarantilis et al. (1995), Caballero-Ortega et al. (2007), Melnyk et al. (2010), Teuscher and Lindequist (2010), Roth et al. (2012), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1553
Phytotoxin_name: Ursolic acid
CASRN: 77-52-1
Major_plant_genus: Ilex, Lantana, Punica
PSM_class: Terpene, Triterpene
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Molecular_formula: C30H48O3
References: Roth et al. (2012), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O


Phytotoxin_number: T1555
Phytotoxin_name: Cucurbitacin B
CASRN: 6199-67-3
Major_plant_genus: Anagallis, Begonia, Bryonia, Cucumis, Cucurbita, Echinocystis, Iberis
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: IXQKXEUSCPEQRD-DKRGWESNSA-N
Molecular_formula: C32H46O8
Stereo_SMILES:
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O

References:
Yamada (1978), Miro (1995), Teuscher and Lindequist (2010), EFSA Report (2012), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1556
Phytotoxin_name: 23,24-Dihydrocucurbitacin B
CASRN: 13201-14-4
Major_plant_genus: Anagallis, Begonia, Bryonia
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: QZJJDOYZVRUEDY-NRNCYQGDSA-N
Molecular_formula: C32H48O8
References: Yamada (1978), Miro (1995), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O


Phytotoxin_number: T1557
Phytotoxin_name: Cucurbitacin C
CASRN: 5988-76-1
Major_plant_genus: Cucumis
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: DGIGXLXLGBAJJN-TUOUHCSQSA-N
Molecular_formula: C32H48O8
References: Miro (1995), EFSA Report (2012)
Stereo_SMILES:
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O


Phytotoxin_number: T1558
Phytotoxin_name: Cucurbitacin D (Elatericin A)
CASRN: 3877-86-9
Major_plant_genus: Anagallis, Begonia, Bryonia, Cucumis, Cucurbita, Iberis
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: SRPHMISUTWFFKJ-QJNWWGCFSA-N
Molecular_formula: C30H44O7
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O

References:
Yamada (1978), Miro (1995), Dinan et al. (2001), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database


Phytotoxin_number: T1559
Phytotoxin_name: 23,24-Dihydrocucurbitacin D (Cucurbitacin R)
CASRN: 55903-92-9
Major_plant_genus: Anagallis, Bryonia, Ecballium
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: ITMUUFDDBRYVNJ-VOKXYEOFSA-N
Molecular_formula: C30H46O7
References: Yamada (1978), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O


Phytotoxin_number: T1560
Phytotoxin_name: Cucurbitacin E (alpha-Elaterin)
CASRN: 18444-66-1
Major_plant_genus: Anagallis, Bryonia, Cucurbita, Ecballium, Echinocystic, Gratiola, Iberis
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: NDYMQXYDSVBNLL-MUYMLXPFSA-N
Molecular_formula: C32H44O8
Stereo_SMILES:
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O

References:
Duke and Williams (1977), Nielsen et al. (1977), Miro (1995), Sturm and Stuppner (2000), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1561
Phytotoxin_name: Cucurbitacin I (Elatericin B)
CASRN: 2222-07-3
Major_plant_genus: Anagallis, Bryonia, Ecballium, Gratiola, Iberis
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: NISPVUDLMHQFRQ-MKIKIEMVSA-N
Molecular_formula: C30H42O7
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O

References:
Nielsen et al. (1977), Miro (1995), Sturm and Stuppner (2000), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1562
Phytotoxin_name: Cucurbitacin J
CASRN: 5979-41-9
Major_plant_genus: Bryonia, Iberis
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: FBGLZDYMEULGSX-IDZQOQCMSA-N
Molecular_formula: C30H44O8
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O


Phytotoxin_number: T1564
Phytotoxin_name: Cucurbitacin L
CASRN: 1110-02-7
Major_plant_genus: Anagallis, Bryonia, Gratiola
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: PIGAXYFCLPQWOD-ILFSFOJUSA-N
Molecular_formula: C30H44O7
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O

References:
Miro (1995), Sturm and Stuppner (2000), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database


Phytotoxin_number: T1565
Phytotoxin_name: Cucurbitacin S
CASRN: 60137-06-6
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: MBYLRWSUZLFUTO-PQNVQGKDSA-N
Molecular_formula: C30H42O6
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch, KNApSAcK Database
Stereo_SMILES:
C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O


Phytotoxin_number: T1566
Phytotoxin_name: 23,24-Dihydrocucurbitacin E
CASRN: 28973-67-3
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: XZBVNQWNPRMHRH-LAMASETHSA-N
Molecular_formula: C32H46O8
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O


Phytotoxin_number: T1569
Phytotoxin_name: Gratiogenin
CASRN: 7067-16-5
Major_plant_genus: Gratiola
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: DJFUSGZOFOKWFY-HVNJZMCDSA-N
Molecular_formula: C30H48O4
References: Sturm and Stuppner (2000), Teuscher and Lindequist (2010), Roth et al. (2012), KNApSAcK Database
Stereo_SMILES:
C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C


Phytotoxin_number: T1570
Phytotoxin_name: 16-Hydroxygratiogenin
CASRN: 90582-59-5
Major_plant_genus: Gratiola
PSM_class: Terpene, Triterpene, Cucurbitacin
InChIKey: LLGCYQRLKAFMOX-GRBHVWTASA-N
Molecular_formula: C30H48O5
References: Sturm and Stuppner (2000), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)O


Phytotoxin_number: T1571
Phytotoxin_name: Arvenin I
CASRN: 65247-27-0
Major_plant_genus: Anagallis
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: PQOVWWZVVIGRPP-BBANTJNRSA-N
Molecular_formula: C38H56O13
References: Yamada (1978), Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O


Phytotoxin_number: T1572
Phytotoxin_name: Arvenin II
CASRN: 65247-28-1
Major_plant_genus: Anagallis
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: KSENPDOZJGRJHR-GPWVBDSWSA-N
Molecular_formula: C38H58O13
References: Yamada (1978), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O


Phytotoxin_number: T1573
Phytotoxin_name: Arvenin III
CASRN: 65597-45-7
Major_plant_genus: Anagallis
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: GOWXUGYRPHOTEQ-QYNXQQORSA-N
Molecular_formula: C36H54O12
References: Yamada (1978), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O


Phytotoxin_number: T1574
Phytotoxin_name: Arvenin IV
CASRN: 69312-48-7
Major_plant_genus: Anagallis
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: NWOBCRRKTPFKMK-WQIUHJNMSA-N
Molecular_formula: C36H56O12
References: Yamada (1978), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
[C@@H]1(C[C@H]2[C@]3([C@@H](CC=C2C(C)(C1=O)C)[C@]1([C@](CC3=O)(C([C@@H](C1)O)[C@@](C(=O)CCC(C)(C)O)(C)O)C)C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO


Phytotoxin_number: T1575
Phytotoxin_name: Elaterinide (Colocynthin)
CASRN: 1398-78-3
Major_plant_genus: Bryonia, Gratiola
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: QKEJRKXVLGOJMB-YYBMGDPWSA-N
Molecular_formula: C38H54O13
Stereo_SMILES:
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O

References:
Miro (1995), Sturm and Stuppner (2000), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch


Phytotoxin_number: T1576
Phytotoxin_name: Bryonioside A
CASRN: 405281-89-2
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: JKRBPIRDHDYFOU-VVNFJQPQSA-N
Molecular_formula: C36H60O9
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H](CC[C@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C


Phytotoxin_number: T1577
Phytotoxin_name: Bryonioside B
CASRN: 83725-25-1
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: BQYXEGPEDSNOPN-UEOQDMPUSA-N
Molecular_formula: C42H70O13
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)O


Phytotoxin_number: T1578
Phytotoxin_name: Bryonioside C
CASRN: 405281-90-5
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: UMAHJKNVOBUTJL-BBFQHCCVSA-N
Molecular_formula: C44H72O14
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)OC(=O)C


Phytotoxin_number: T1579
Phytotoxin_name: Bryonioside D
CASRN: 405281-91-6
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: BUMOXZUDDZSIRR-GTFSWYFYSA-N
Molecular_formula: C36H60O10
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2C[C@H]4[C@@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O4)C)C)C


Phytotoxin_number: T1580
Phytotoxin_name: Bryonioside E
CASRN: 405281-92-7
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: XNVPZHUWJCSREL-BUBSINNCSA-N
Molecular_formula: C36H60O10
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)C(CC(C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O


Phytotoxin_number: T1581
Phytotoxin_name: Bryonioside F
CASRN: 405281-93-8
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: IMFAPKVFQZYYJK-CKPIZJOLSA-N
Molecular_formula: C36H58O9
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C


Phytotoxin_number: T1582
Phytotoxin_name: Bryonioside G
CASRN: 405281-94-9
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: KJXWGDNFFIHXMN-XQQLYSJOSA-N
Molecular_formula: C42H68O13
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CCC(=O)C(C)(C)O)C)C)C)C3(C)C)CO)O)O)O)O)O


Phytotoxin_number: T1583
Phytotoxin_name: Bryoamarid
CASRN: 61105-51-9
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: QCAZYVAEXLGYLV-HPCBBFKLSA-N
Molecular_formula: C36H54O12
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O


Phytotoxin_number: T1584
Phytotoxin_name: 25-Acetylbryoamarid
CASRN: 61014-18-4
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: FZZZUXSEPKGDPU-HQYHIXMQSA-N
Molecular_formula: C38H56O13
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O


Phytotoxin_number: T1585
Phytotoxin_name: Cabenoside D
CASRN: 88901-40-0
Major_plant_genus: Bryonia
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: XMWIWVZEGGOMAU-CDPRDXQRSA-N
Molecular_formula: C36H60O9
References: Miro (1995), Chen et al. (2004), Teuscher and Lindequist (2010), clinitox.ch
Stereo_SMILES:
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C


Phytotoxin_number: T1586
Phytotoxin_name: Gratioside
CASRN: 11024-39-8
Major_plant_genus: Gratiola
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: MEOQGLVBDBQZTF-LPXUVMGASA-N
Molecular_formula: C42H68O14
References: Sturm and Stuppner (2000), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C


Phytotoxin_number: T1554
Phytotoxin_name: Cucurbitacine I glucoside
CASRN: 29803-94-9
Major_plant_genus: Gratiola
PSM_class: Terpene, Triterpene, Cucurbitane glycoside
InChIKey: LIIOJBIJVPGVGO-JZZAZZIQSA-N
Molecular_formula: C36H52O12
References: Sturm and Stuppner (2000), Teuscher and Lindequist (2010), Roth et al. (2012)
Stereo_SMILES:
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O


Phytotoxin_number: T275
Phytotoxin_name: Lantadene A
CASRN: 467-81-2
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: KCLIRHUTOPOHKJ-LSZVMECJSA-N
Molecular_formula: C35H52O5
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C


Phytotoxin_number: T1092
Phytotoxin_name: Lantadene B
CASRN: 467-82-3
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: VYPAPFHUHDWCBI-QQAPFUPGSA-N
Molecular_formula: C35H52O5
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C


Phytotoxin_number: T1131
Phytotoxin_name: Lantadene C
CASRN: 88034-27-9
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: KVXZSWTXYDUXID-IXQBYEQGSA-N
Molecular_formula: C35H54O5
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
CC[C@H](C)C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C


Phytotoxin_number: T1153
Phytotoxin_name: Lantadene D
CASRN: 132194-33-3
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: JJOWBVSGDGLUKQ-SBFMVFAKSA-N
Molecular_formula: C34H52O5
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
CC(C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C


Phytotoxin_number: T1248
Phytotoxin_name: Reduced Lantadene A (Angeloyloxyoleanolic acid)
CASRN: 13224-63-0
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: BJFLQQFMBZHWKK-JBJZXSFLSA-N
Molecular_formula: C35H54O5
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=O)O)(C)C


Phytotoxin_number: T1508
Phytotoxin_name: Icterogenin
CASRN: 561-47-7
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: NZQARWYKOBSGNY-XKOUXHTLSA-N
Molecular_formula: C35H52O6
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C


Phytotoxin_number: T274
Phytotoxin_name: Lantanone
CASRN: 14605-17-5
Major_plant_genus: Lantana
PSM_class: Terpene, Triterpene, Triterpene acid ester
InChIKey: UYMVUDWLGIYLKY-LYQIAVTOSA-N
Molecular_formula: C32H48O5
References: Sharma et al. (2008), Teuscher and Lindequist (2010)
Stereo_SMILES:
O=C(O)[C@@]54[C@H](/C3=C/C(=O)[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](OC(=O)C)C2(C)C)(C)[C@]3(C)CC4)CC(C)(C)CC5


Phytotoxin_number: T450
Phytotoxin_name: Ailanthinone
CASRN: 53683-73-1
Major_plant_genus: Ailanthus
PSM_class: Terpene, Triterpene, Triterpene lactone, Quassinoid
InChIKey: GCIFFNDSOLTCAI-FPUKFSPFSA-N
Molecular_formula: C25H34O9
References: De Feo et al (2003), KNApSAcK Database
Stereo_SMILES:
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C


Phytotoxin_number: T449
Phytotoxin_name: Ailantinol B
CASRN: 177794-39-7
Major_plant_genus: Ailanthus
PSM_class: Terpene, Triterpene, Triterpene lactone, Quassinoid
InChIKey: WTDQKXYYDYGVFN-PYCUNDFFSA-N
Molecular_formula: C20H26O8
References: De Feo et al (2003)
Stereo_SMILES:
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)(OC5)O)C)O


Phytotoxin_number: T1177
Phytotoxin_name: Chaparrine
CASRN: 4616-50-6
Major_plant_genus: Ailanthus
PSM_class: Terpene, Triterpene, Triterpene lactone, Quassinoid
InChIKey: SYRCAVSNPCUQCQ-ZKNGBWAJSA-N
Molecular_formula: C20H28O7
References: De Feo et al (2003), KNApSAcK Database
Stereo_SMILES:
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O


