Summary

IMPPAT Phytochemical identifier: IMPHY002638

Phytochemical name: Bavachin

Synonymous chemical names:
bavachin

External chemical identifiers:
CID:14236566, ChEMBL:CHEMBL469444, ZINC:ZINC000015115057, SureChEMBL:SCHEMBL4223610, MolPort-035-705-963

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Chemical structure information

SMILES:
CC(=CCc1cc2C(=O)C[C@H](Oc2cc1O)c1ccc(cc1)O)C

InChI:
InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1

InChIKey:
OAUREGNZECGNQS-IBGZPJMESA-N

DeepSMILES:
CC=CCcccC=O)C[C@H]Oc6cc%10O)))))cccccc6))O)))))))))))))C

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: 1.972

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Chemical structure download