Summary

IMPPAT Phytochemical identifier: IMPHY004621

Phytochemical name: Isobavachalcone

Synonymous chemical names:
corylifolinin, isobavachalcone

External chemical identifiers:
CID:5281255, ChEMBL:CHEMBL253467, ChEBI:28106, ZINC:ZINC000003925823, FDASRS:ZWO2SC993A, SureChEMBL:SCHEMBL600137, MolPort-005-944-955

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C

InChI:
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+

InChIKey:
DUWPGRAKHMEPCM-IZZDOVSWSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)/C=C/cccccc6))O)))))))))))))))C

Functional groups:
CC=C(C)C, c/C=C/C(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.414

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Chemical structure download