Selin-11-en-4alpha-ol
PubChem CID: 15560330
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| Compound Synonyms | (+/-)-11-Selinen-4alpha-ol, 16641-47-7, selin-11-en-4alpha-ol, (1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol, cis-Selinen-4-ol, Selina-11-en-4alpha-ol, Selin-11-en-4 .alpha.-ol, CHEMBL505457, SCHEMBL6513304, DPQYOKVMVCQHMY-KBUPBQIOSA-N, Q63392694 |
|---|---|
| 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 | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Cis-selinen-4-ol is a member of the class of compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids are sesquiterpenoids with a structure based on the eudesmane skeleton. Cis-selinen-4-ol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-selinen-4-ol can be found in ginger, which makes cis-selinen-4-ol 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 | 296.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPQYOKVMVCQHMY-KBUPBQIOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.474 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.887 |
| Synonyms | Selin-11-en-4a-ol, Selin-11-en-4α-ol, a-seiin-11-en-4o-oi, kongol, selin- 11 en-4α-01, selin-11-en-4- α -ol, selin-11-en-4-alpha-ol, selin-11-en-4-á-ol, selin-11-en-4-˛-ol, selin-11-en-4-α -ol, selin-11-en-4-α-ol, selin-11-en-4x-ol, selin-11-en-4α-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Selin-11-en-4alpha-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Esol | -3.9688064 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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