Summary

IMPPAT Phytochemical identifier: IMPHY002777

Phytochemical name: Acanthotoxin

Synonymous chemical names:
acanthotoxin

External chemical identifiers:
CID:101316884

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Chemical structure information

SMILES:
OC1OC/C(=Cc2ccc3c(c2)OCO3)/C1Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-5,7-8,15,20-21H,6,9-11H2/b14-5+

InChIKey:
RQGZJVFHVYJECB-LHHJGKSTSA-N

DeepSMILES:
OCOC/C=Ccccccc6)OCO5)))))))))/C5Ccccccc6)OCO5

Functional groups:
COC(C)O, c/C=C(/C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=C1COCC1Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1OC2CCC(CC3COCC3CC3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(CC3CCCC3CC3CCC4CCCC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 0.811

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Chemical structure download