Summary

IMPPAT Phytochemical identifier: IMPHY004640

Phytochemical name: 3,7-Di-O-methylquercetin

Synonymous chemical names:
3,7-dimethylquercetin, quercetin-3,7-dimethyl ether, quercetin-dimethyl-ether

External chemical identifiers:
CID:5280417, ChEMBL:CHEMBL164861, ChEBI:18010, ZINC:ZINC000005732362, FDASRS:V8R92XSR1M, SureChEMBL:SCHEMBL828941, MolPort-001-742-139

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O

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

InChIKey:
LUJAXSNNYBCFEE-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))OC)))cccccc6)O))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: 1.341

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Chemical structure download