Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005594

Phytochemical name: Curcumin

Synonymous chemical names:
diferuloylmethane, Curcumin I, curcumin i, Curcumin, colouring matter (curcumin), curcumin

External chemical identifiers:
CID:CID_969516, ChEMBL:CHEMBL140, ChEBI:CHEBI:3962, ZINC:ZINC000000899824, FDASRS:IT942ZTH98, SureChEMBL:SCHEMBL8440, MolPort-001-763-682

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Chemical structure information

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

InChI:
InChI=1S/C21H20O6/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/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

InChIKey:
VFLDPWHFBUODDF-FCXRPNKRSA-N

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

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML81005, MSBNK-Washington_State_Univ-BML81008, MSBNK-Washington_State_Univ-BML81007, MSBNK-Washington_State_Univ-BML81006, MSBNK-Washington_State_Univ-BML00316, MSBNK-Washington_State_Univ-BML00312, MSBNK-Washington_State_Univ-BML00308, MSBNK-Univ_Toyama-TY000244, MSBNK-Univ_Toyama-TY000081, MSBNK-Fac_Eng_Univ_Tokyo-JP001420

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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: 0.722

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Chemical structure download