1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-diol
PubChem CID: 5317590
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCCCCCCcccccc6)OC)))O)))))))O)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Phenols |
| Description | [10]-gingerdiol is a member of the class of compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol. [10]-gingerdiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [10]-gingerdiol can be found in ginger, which makes [10]-gingerdiol 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 | 310.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGSIUDXMEDKEPY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.856 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.853 |
| Synonyms | [10]-Gingerdiol, 1-(4-Hydroxy-3-methoxyphenyl)-3,5-tetradecanediol, 9CI, 10-Gingediol, 10-gingediol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.706393 |
| Inchi | InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 |
| Smiles | CCCCCCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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