Summary
IMPPAT Phytochemical identifier: IMPHY007574
Phytochemical name: Curcumin
Synonymous chemical names:colouring matter (curcumin), curcumin, curcumin i, diferuloylmethane
External chemical identifiers:CID:969516, ChEMBL:CHEMBL140, ChEBI:3962, ZINC:ZINC000000899824, FDASRS:IT942ZTH98, SureChEMBL:SCHEMBL8440, MolPort-001-763-682
Chemical structure information
SMILES:
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1OInChI:
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-NDeepSMILES:
COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6OFunctional groups:
c/C=C/C(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1Scaffold Graph/Node level:
OC(CCC1CCCCC1)CC(O)CCC1CCCCC1Scaffold Graph level:
CC(CCC1CCCCC1)CC(C)CCC1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire 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
Covalent inhibitor information
Chemical structure download
