Summary

IMPPAT Phytochemical identifier: IMPHY006103

Phytochemical name: Dillenetin

Synonymous chemical names:
3',4'-dimethoxyquercetin, dillenetin

External chemical identifiers:
CID:5487855, ChEMBL:CHEMBL2043330, ChEBI:174458, ZINC:ZINC000006018683, FDASRS:S3Z5LJ2T0Y, SureChEMBL:SCHEMBL3211188

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Chemical structure information

SMILES:
COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O

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

InChIKey:
MHALJYZRPGYQSI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))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: 1.307

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Chemical structure download