Summary

IMPPAT Phytochemical identifier: IMPHY005049

Phytochemical name: Isolicoflavonol

Synonymous chemical names:
isolicoflavonol

External chemical identifiers:
CID:5318585, ChEMBL:CHEMBL457679, ChEBI:175544, ZINC:ZINC000013130924, SureChEMBL:SCHEMBL5614138, MolPort-039-052-689

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)C

InChI:
InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3

InChIKey:
PGCKDCPTJAQQSQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))))cocccO)ccc6c=O)c%10O))))O)))))))))))))C

Functional groups:
CC=C(C)C, 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: 2.025

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Chemical structure download