Summary

IMPPAT Phytochemical identifier: IMPHY004928

Phytochemical name: Bisdemethoxycurcumin

Synonymous chemical names:
bidesmethoxycurcumin, bis-desmethoxycurcumin, bisdemethoxycurcumin, curcumin iii, di-p-coumaroylmethane, didemethoxycurcumin

External chemical identifiers:
CID:5315472, ChEMBL:CHEMBL105350, ChEBI:71045, ZINC:ZINC000001651126, FDASRS:2EFO1BP34R, SureChEMBL:SCHEMBL428638, MolPort-006-069-216

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Chemical structure information

SMILES:
O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+

InChIKey:
PREBVFJICNPEKM-YDWXAUTNSA-N

DeepSMILES:
O=CCC=O)/C=C/cccccc6))O)))))))))/C=C/cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)CC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC(C)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.723

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Chemical structure download