Summary

IMPPAT Phytochemical identifier: IMPHY001404

Phytochemical name: Broussoaurone A

Synonymous chemical names:
broussoaurone a

External chemical identifiers:
CID:15298907, ChEMBL:CHEMBL463019, ZINC:ZINC000014819131

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Chemical structure information

SMILES:
CC(=CCc1cc2c(cc1O)O/C(=Cc1ccc(c(c1)O)O)/C2=O)C

InChI:
InChI=1S/C20H18O5/c1-11(2)3-5-13-9-14-18(10-16(13)22)25-19(20(14)24)8-12-4-6-15(21)17(23)7-12/h3-4,6-10,21-23H,5H2,1-2H3/b19-8-

InChIKey:
NYCBUBKYUALZIH-UWVJOHFNSA-N

DeepSMILES:
CC=CCcccccc6O)))O/C=Ccccccc6)O))O))))))/C5=O))))))))))C

Functional groups:
CC=C(C)C, c/C=C1OccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Aurone flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 1.227

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Chemical structure download