Octahydrocurcumin
PubChem CID: 11068834
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| Compound Synonyms | Octahydrocurcumin, 36062-07-4, 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol, Hexahydrocurcuminol, Octahydro-curcumin, YS2A8X6SX2, CHEMBL1087517, DTXSID40873750, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol, 3,5-Heptanediol, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (3S,5S)-1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)HEPTANE-3,5-DIOL, UNII-YS2A8X6SX2, SCHEMBL645293, MEGxp0_001209, MEGxp0_001210, ACon1_001058, ACon1_001138, DTXCID301011974, HY-N0894, MFCD25371921, AKOS030526791, CS-3740, NCGC00169640-01, NCGC00169640-02, AC-34050, DA-56378, MS-26114, BRD-A35096796-001-01-0, BRD-A35096796-001-02-8, 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol, 3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane, 918-345-9 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Description | 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol is a member of the class of compounds known as curcuminoids. Curcuminoids are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol can be found in ginger, which makes 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q969S8 |
| Iupac Name | 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OELMAFBLFOKZJD-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.972 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.562 |
| Synonyms | 1-7-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-HEPTANE-3(S)-DIOL |
| Compound Name | Octahydrocurcumin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8651726888888893 |
| Inchi | InChI=1S/C21H28O6/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/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all