Summary
SMILES: OC1OC/C(=Cc2ccc3c(c2)OCO3)/C1Cc1ccc2c(c1)OCO2InChI: 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
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
Functional groups: COC(C)O; c/C=C(/C)C; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
ClassyFire Subclass: Tetrahydrofuran lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzylbutyrolactone lignans
Synonymous chemical names:acanthotoxin
External chemical identifiers:CID:101316884
Chemical structure download