Hexahydrocurcumin
PubChem CID: 5318039
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| Compound Synonyms | Hexahydrocurcumin, 36062-05-2, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one, Curcumin, hexahydro-, 3-Heptanone, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, RNL5XJ2BA7, C17826, (RS)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-3-heptanone, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-3-heptanone, UNII-RNL5XJ2BA7, CHEBI:81358, DTXSID00415731, 3-Heptanone, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, 5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-3-heptanone, Hexahydrocurcumin, Hexahydrocurcumin (Standard), SCHEMBL290121, CHEMBL479650, MEGxp0_001211, HY-N0929R, DTXCID30366580, HY-N0929, Hexahydrocurcumin, analytical standard, CS-4377, MS-26053, XH178625, E80659, Q27155296, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-heptanol-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxylphenyl)-3-heptanone, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one, 924-435-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COcccCCCCC=O)CCcccccc6)OC)))O)))))))))O))))ccc6O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Hexahydrocurcumin 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. Hexahydrocurcumin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hexahydrocurcumin can be found in ginger, which makes hexahydrocurcumin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817 |
| Iupac Name | 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O6 |
| Scaffold Graph Node Bond Level | O=C(CCCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSAHICAPUYTWHW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.236 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.263 |
| Synonyms | 1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-heptanol-3-one, hexahydrocurcumin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | Hexahydrocurcumin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.531373488888889 |
| 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 |
| Smiles | COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Curcuminoids |
| Np Classifier Superclass | Diarylheptanoids |
- 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 Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:ISBN:9770976605004 - 4. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all