Summary

IMPPAT Phytochemical identifier: IMPHY004619

Phytochemical name: Quercetin

Synonymous chemical names:
3,3',4',5,7-pentahydroxyflavone, 3,3,4,5,7-pentahydroxyflavone, 3,3’,4’,5,7-pentahydroxyflavone, 3,5,7,3,4-pentahydroxyflavone, quercegtin, quercetiin, quercetin, quercetin (quercetin-3-o-rhamnoside), quercetine, quercetm, quercetol, quercitin

External chemical identifiers:
CID:5280343, ChEMBL:CHEMBL50, ChEBI:16243, ZINC:ZINC000003869685, FDASRS:9IKM0I5T1E, SureChEMBL:SCHEMBL19723, MolPort-001-740-557

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

InChIKey:
REFJWTPEDVJJIY-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O))cccccc6)O))O

Functional groups:
c=O, cO, 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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.701

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Chemical structure download