Summary

IMPPAT Phytochemical identifier: IMPHY005545

Phytochemical name: Quercetagetin

Synonymous chemical names:
3,3',4',5,6,7-hexahydroxy flavone (quercetagetin), quercetagenin, quercetagetin

External chemical identifiers:
CID:5281680, ChEMBL:CHEMBL413552, ChEBI:8695, ZINC:ZINC000005784821, FDASRS:SV68G507VO, SureChEMBL:SCHEMBL554527, MolPort-006-147-776

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Chemical structure information

SMILES:
Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O

InChI:
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H

InChIKey:
ZVOLCUVKHLEPEV-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O)))cocccO)ccc6c=O)c%10O))))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: 1.655

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Chemical structure download