Summary

IMPPAT Phytochemical identifier: IMPHY007111

Phytochemical name: Bakuchalcone

Synonymous chemical names:
bakuchalcone

External chemical identifiers:
CID:6476086, MolPort-039-338-844

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)CC(O2)C(O)(C)C

InChI:
InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(25-18)10-8-14(19(15)23)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+

InChIKey:
ZRPXWNBCRBPVHB-WEVVVXLNSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)cccccc6O))CCO5)CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCC2C1

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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: 1.802

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Chemical structure download