6-Hydroxyshogaol
PubChem CID: 11140882
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| Compound Synonyms | 6-Hydroxyshogaol, CHEBI:172141, 6-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-decen-3-one, (E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one, (4E)-6-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DEC-4-EN-3-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCC/C=C/C=O)CCcccccc6)OC)))O))))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Description | Constituent of ginger (Zingiber officinale). 6-Hydroxyshogaol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEWFXECKZBLANJ-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 9.0 |
| Synonyms | 6-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-decen-3-one, 6-Hydroxyshogaol, 6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-decen-3-one |
| Substituent Name | Shogaol, Fatty alcohol, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Fatty acyl, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Secondary alcohol, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CO, cO, cOC |
| Compound Name | 6-Hydroxyshogaol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.851453571428571 |
| Inchi | InChI=1S/C17H24O4/c1-3-4-5-14(18)9-10-15(19)8-6-13-7-11-16(20)17(12-13)21-2/h7,9-12,14,18,20H,3-6,8H2,1-2H3/b10-9+ |
| Smiles | CCCCC(/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Shogaols |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all