Selin-11-en-4-ol
PubChem CID: 6428433
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| Compound Synonyms | Selin-11-en-4-ol, Selin-11-en-4-.alpha.-ol (kongol), Selin-11-en-4.alpha.-ol, (1R)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Selin-11-en-4-ol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Selin-11-en-4-ol can be found in common oregano and common sage, which makes selin-11-en-4-ol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-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 |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPQYOKVMVCQHMY-MLGYPOCJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.57 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.671 |
| Synonyms | 11-Selinene-4-ol, Eudesm-11-en-4-ol |
| Compound Name | Selin-11-en-4-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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)C1CCC2(CCC[C@@](C2C1)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all