[4]-Shogaol
PubChem CID: 9794897
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| Compound Synonyms | [4]-Shogaol, (4)-Shogaol, 1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one, CHEMBL277440, SCHEMBL8231268, PHHDVGGCTAPBHF-AATRIKPKSA-N, 211176-76-0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | [4]-shogaol is a member of the class of compounds known as shogaols. Shogaols are ginger derivatives containing a shogaol moiety, which consists of a benzene ring bearing a dec-4-en-3-one moiety, a methoxyphenyl group, a hydroxyl group and at positions 1, 3, and 4, respectively. [4]-shogaol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [4]-shogaol can be found in ginger, which makes [4]-shogaol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHHDVGGCTAPBHF-AATRIKPKSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.725 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.677 |
| Compound Name | [4]-Shogaol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9975630666666664 |
| Inchi | InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+ |
| Smiles | CCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all