Summary
IMPPAT Phytochemical identifier: IMPHY016920
Phytochemical name: Hexahydrocurcumin
Synonymous chemical names:hexahydrocurcumin
External chemical identifiers:CID:5318039, ChEMBL:CHEMBL479650, ChEBI:81358, SureChEMBL:SCHEMBL290121, MolPort-001-741-439
Chemical structure information
SMILES:
COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1OInChI:
InChI=1S/C21H26O6/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/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3InChIKey:
RSAHICAPUYTWHW-UHFFFAOYSA-NDeepSMILES:
COcccCCCCC=O)CCcccccc6)OC)))O)))))))))O))))ccc6OFunctional groups:
CC(C)=O, CO, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(CCCCc1ccccc1)CCc1ccccc1Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1Scaffold Graph level:
CC(CCCCC1CCCCC1)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: 1.083
Chemical structure download
