Summary

IMPPAT Phytochemical identifier: IMPHY003991

Phytochemical name: Bavachinin

Synonymous chemical names:
7-o-methyl bavachin, 7-o-methylbavachin, bavachinin, bavachinin a

External chemical identifiers:
CID:10337211, ChEMBL:CHEMBL1551302, ZINC:ZINC000002554900, FDASRS:VL3EV483SZ, SureChEMBL:SCHEMBL4220751, MolPort-005-944-956

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Chemical structure information

SMILES:
COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O

InChI:
InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1

InChIKey:
VOCGSQHKPZSIKB-FQEVSTJZSA-N

DeepSMILES:
COcccO[C@@H]CC=O)c6cc%10CC=CC)C)))))))))cccccc6))O

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.75

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Chemical structure download