Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002255

Phytochemical name: Hexahydrocurcumin

Synonymous chemical names:
hexahydrocurcumin

External chemical identifiers:
CID:CID_5318039, ChEMBL:CHEMBL479650, ChEBI:CHEBI:81358, SureChEMBL:SCHEMBL290121, MolPort-001-741-439

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Chemical structure information

SMILES:
COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O

InChI:
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,3-4,7-8,13H2,1-2H3

InChIKey:
RSAHICAPUYTWHW-UHFFFAOYSA-N

DeepSMILES:
COcccCCCCC=O)CCcccccc6)OC)))O)))))))))O))))ccc6O

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

Link to spectral information:
MSBNK-Fiocruz-FIO01046, MSBNK-Fiocruz-FIO01048, MSBNK-Fiocruz-FIO01047, MSBNK-Fiocruz-FIO01045, MSBNK-Fiocruz-FIO01044, MSBNK-Fiocruz-FIO01042, MSBNK-Fiocruz-FIO01041, MSBNK-Fiocruz-FIO01040, MSBNK-Fiocruz-FIO01039, MSBNK-Fiocruz-FIO01043

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)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: 1.083

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Chemical structure download