[12]-Gingerol
PubChem CID: 5317599
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| Compound Synonyms | [12]-Gingerol, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one, (+/-)-[12]-Gingerol, DTXSID60873732, CHEBI:169737, 77333-95-0, 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI |
|---|---|
| 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 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCCCCCC=O)CCcccccc6)OC)))O)))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phenols |
| Description | Constituent of Zingiber officinale (ginger). [12]-Gingerol is found in herbs and spices and ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.4 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H38O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQXJXOYLPWCMGL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.96 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.312 |
| Synonyms | 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI, 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9ci, gingerol, 12- |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | [12]-Gingerol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| 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 | -5.295973044444445 |
| Inchi | InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 |
| Smiles | CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gingerols |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all