Summary

IMPPAT Phytochemical identifier: IMPHY001472

Phytochemical name: 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone

Synonymous chemical names:
quercetagetin-3,7-dimethyl-ether

External chemical identifiers:
CID:148856, ChEMBL:CHEMBL485677, ChEBI:27767, ZINC:ZINC000000902099, SureChEMBL:SCHEMBL2928366

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Chemical structure information

SMILES:
COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1O)O)OC

InChI:
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3

InChIKey:
WGWGXVOAFMLMJZ-UHFFFAOYSA-N

DeepSMILES:
COcccoccccccc6)O))O)))))cc=O)c6cc%10O))O))))OC

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: 1.503

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Chemical structure download