2-Methyl-1-(4a-methyl-8-methylidenedecahydronaphthalen-2-yl)propan-2-ol
PubChem CID: 6455496
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| Compound Synonyms | DTXSID80986919, 2-Methyl-1-(4a-methyl-8-methylidenedecahydronaphthalen-2-yl)propan-2-ol, GMZKBWZWDAAWPI-UHFFFAOYSA-N, DTXCID601414092, 1-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)-2-methylpropan-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids, Oppositane sesquiterpenoids |
| Deep Smiles | C=CCCCCC6CCCC6))CCO)C)C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Zingiberol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Zingiberol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Zingiberol can be found in ginger, which makes zingiberol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)-2-methylpropan-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMZKBWZWDAAWPI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -4.13 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.728 |
| Synonyms | zingiberol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 2-Methyl-1-(4a-methyl-8-methylidenedecahydronaphthalen-2-yl)propan-2-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9834738 |
| Inchi | InChI=1S/C16H28O/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)11-15(2,3)17/h13-14,17H,1,5-11H2,2-4H3 |
| Smiles | CC12CCCC(=C)C1CC(CC2)CC(C)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362133; ISBN:9788172362140; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all