Summary

IMPPAT Phytochemical identifier: IMPHY006219

Phytochemical name: Broussochalcone A

Synonymous chemical names:
broussochalcone a

External chemical identifiers:
CID:6438825, ChEMBL:CHEMBL115452, FDASRS:8991DSI89V, SureChEMBL:SCHEMBL431919

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Chemical structure information

SMILES:
CC(=CCc1cc(C(=O)/C=C/c2ccc(c(c2)O)O)c(cc1O)O)C

InChI:
InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+

InChIKey:
FEALTYYKRMRXTG-QPJJXVBHSA-N

DeepSMILES:
CC=CCcccC=O)/C=C/cccccc6)O))O))))))))ccc6O)))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: 1.485

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Chemical structure download