Dehydrosafynol
PubChem CID: 5281147
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| Compound Synonyms | Dehydrosafynol, AC1NQY3W, (E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol, 1540-85-8, C08447, (2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diol, DTXSID00415074, CHEBI:4370, DTXCID60365925, LMFA05000649, Q27106356 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | C/C=C/C#CC#CC#CC#C[C@H]CO))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Dehydrosafynol, also known as (2r,11e)-11-tridecene-3,5,7,9-tetrayne-1,2-diol, 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. Thus, dehydrosafynol is considered to be a fatty alcohol lipid molecule. Dehydrosafynol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dehydrosafynol can be found in safflower, which makes dehydrosafynol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZFQZIRMRQWYEB-YWVDXFKGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.965 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.383 |
| Synonyms | (2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diol, (e)-11-tridecene-3,5,7,9-tetrayne-1,2-diol |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C#CC#CC#CC#CC, CO |
| Compound Name | Dehydrosafynol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8534701999999996 |
| Inchi | InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1 |
| Smiles | C/C=C/C#CC#CC#CC#C[C@H](CO)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Lanatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Carthamus Oxyacantha (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Acuminata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Affinis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Debneyi (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Gossei (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Nicotiana Macrophylla (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Reference: