Summary

IMPPAT Phytochemical identifier: IMPHY000782

Phytochemical name: 7-Hydroxy-3',4'-methylenedioxyflavan

Synonymous chemical names:
7- hydroxy-3', 4' (methylenedioxy) flavan, 7-hydroxy-3',4'-(methylenedioxy)-flavan, 7-hydroxy-3',4'-(methylenedioxy)flavan, 7-hydroxy-3',4'-methylenedioxyflavone, flavan, 7-hydroxy-3' 4'-methylenedioxy

External chemical identifiers:
CID:466078, ChEMBL:CHEMBL407133

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Chemical structure information

SMILES:
Oc1ccc2c(c1)O[C@@H](CC2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1

InChIKey:
DGOAORIWKTZFLK-ZDUSSCGKSA-N

DeepSMILES:
Occcccc6)O[C@@H]CC6))cccccc6)OCO5

Functional groups:
c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC(c1ccc3c(c1)OCO3)O2

Scaffold Graph/Node level:
C1CCC2OC(C3CCC4OCOC4C3)CCC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCC4C3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Hydroxyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 1.16

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Chemical structure download