gamma-Cadinol
PubChem CID: 91753503
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| Compound Synonyms | gamma-Cadinol, .gamma.-Cadinol, g-Cadinol, (1S,4R)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ol, 50895-55-1 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6)[C@H]CC[C@]6C)O))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Gamma-cadinol is also known as G-cadinol. Gamma-cadinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Gamma-cadinol can be found in mugwort, which makes gamma-cadinol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Inchi Key | INTCVZZCTDGTCB-URGYJCLVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | g-Cadinol, Γ-cadinol, γ-cadinol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | gamma-Cadinol |
| Kingdom | Organic compounds |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15+/m1/s1 |
| Smiles | CC1=CCC2C(C1)[C@H](CC[C@]2(C)O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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