(4)-Gingerol
PubChem CID: 46901319
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| Compound Synonyms | (4)-Gingerol, [4]-Gingerol, 41743-68-4, (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one, DTXSID001044358, AKOS040762918, (5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-octanone |
|---|---|
| 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 | CCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenols |
| Description | [4]-gingerol is a member of the class of compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one. [4]-gingerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [4]-gingerol can be found in ginger, which makes [4]-gingerol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDRKZARFCIYVCI-LBPRGKRZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 8.0 |
| Synonyms | gingerol, (4)-, gingerol,4- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | (4)-Gingerol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| 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 | -2.2553736105263154 |
| Inchi | InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3/t12-/m0/s1 |
| Smiles | CCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gingerols |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all