Summary

IMPPAT Phytochemical identifier: IMPHY011540

Phytochemical name: 3-O-Methylquercetin

Synonymous chemical names:
3-methylquercetin, 3’-o-methyl-quercetin, quercetin 3-me ether, quercetin 3-methyl ether, quercetin, 3-methyl ether, quercetin-3-methyl ether, quercetin-3-methylether, quercetin-3-o-methyl ether

External chemical identifiers:
CID:5280681, ChEMBL:CHEMBL163316, ChEBI:16860, ZINC:ZINC000005998596, FDASRS:7J92C373RH, SureChEMBL:SCHEMBL380558, MolPort-001-740-922

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3

InChIKey:
WEPBGSIAWZTEJR-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)O)))))))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: 1.605

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Chemical structure download