Summary

IMPPAT Phytochemical identifier: IMPHY002545

Phytochemical name: 5,7,4'-Trihydroxy-3,8-dimethoxyflavone

Synonymous chemical names:
3,8-dimethoxy-4',5,7-trihydroxyflavone, herbacetin-3,8-dimethyl ether

External chemical identifiers:
CID:13983738, ZINC:ZINC000014779880

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(cc1)O

InChI:
InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

InChIKey:
QEXFTGWTWYZALN-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6OC)))O)))))))cccccc6))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.569

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Chemical structure download