Summary

IMPPAT Phytochemical identifier: IMPHY004990

Phytochemical name: Quercetin 3,3'-dimethyl ether

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

External chemical identifiers:
CID:5316900, ChEMBL:CHEMBL511363, ChEBI:146138, FDASRS:J03N0KJ42I, SureChEMBL:SCHEMBL1252850

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O

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

InChIKey:
FMEHGPQTMOPUGM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10OC)))))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: 1.462

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Chemical structure download