Summary

IMPPAT Phytochemical identifier: IMPHY001739

Phytochemical name: 3,6,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Synonymous chemical names:
isohamnetin

External chemical identifiers:
CID:15817847, ZINC:ZINC000021992187, SureChEMBL:SCHEMBL14259665

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)c(cc2c(=O)c1O)O

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

InChIKey:
KQBHOMRPRBEQFF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O)))))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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.174

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Chemical structure download