Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007942

Phytochemical name: Demethoxycurcumin

Synonymous chemical names:
monodemethoxycurcumin, monodemethoxy-curcumin, feruloyl-p-coumaroylmethane, Feruloyl-p-coumaroylmethane, demethoxycurcumin, Demethoxycurcumin, desmethoxycurcumin

External chemical identifiers:
CID:CID_5469424, ChEMBL:CHEMBL105360, ChEBI:CHEBI:65737, ZINC:ZINC000005115722, FDASRS:W2F8059T80, SureChEMBL:SCHEMBL431246, MolPort-016-638-373

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O

InChI:
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

InChIKey:
HJTVQHVGMGKONQ-LUZURFALSA-N

DeepSMILES:
COccc/C=C/C=O)CC=O)/C=C/cccccc6))O))))))))))))ccc6O

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

Link to spectral information:
MSBNK-Univ_Toyama-TY000082

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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: 0.93

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Chemical structure download