Summary

IMPPAT Phytochemical identifier: IMPHY000068

Phytochemical name: Isopongaflavone

Synonymous chemical names:
isoponga flavone, isopongaflavone

External chemical identifiers:
CID:10958572, ChEMBL:CHEMBL454843, ZINC:ZINC000013108265, MolPort-001-741-497

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)c1ccccc1

InChI:
InChI=1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3

InChIKey:
DPAGRPSAFDXQDN-UHFFFAOYSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10c=O)cco6)cccccc6

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.933

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Chemical structure download