Methyl-[12]-gingerdiol
PubChem CID: 86196543
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| Compound Synonyms | Methyl-[12]-gingerdiol, CHEBI:231129, 1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCCCCCCCCcccccc6)OC)))OC))))))))O)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Description | Methyl-[12]-gingerdiol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Methyl-[12]-gingerdiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Methyl-[12]-gingerdiol can be found in ginger, which makes methyl-[12]-gingerdiol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H42O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JPTWXRLYILAXIR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | METHYL-12-GINGEDIOL, methylgingediol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cOC |
| Compound Name | Methyl-[12]-gingerdiol |
| Kingdom | Organic compounds |
| Exact Mass | 394.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21-22,25-26H,4-14,16,19H2,1-3H3 |
| Smiles | CCCCCCCCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all