Summary

IMPPAT Phytochemical identifier: IMPHY001107

Phytochemical name: (1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

Synonymous chemical names:
dihydrocurcumin

External chemical identifiers:
CID:10429233, ChEMBL:CHEMBL1254325, ChEBI:67262, ZINC:ZINC000013412576, FDASRS:4YU9OA673J, SureChEMBL:SCHEMBL12798130, MolPort-039-052-267

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Chemical structure information

SMILES:
COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI:
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+

InChIKey:
MUYJSOCNDLUHPJ-XVNBXDOJSA-N

DeepSMILES:
COcccCCC=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)CC(=O)CCc1ccccc1

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: 1.102

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Chemical structure download