Panaxacol
PubChem CID: 129429
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| Compound Synonyms | Panaxacol, 106828-96-0, (9R,10R)-9,10-dihydroxyheptadeca-4,6-diyn-3-one, DTXSID70147794, CHEBI:174659, 9,10-Dihydroxyheptadeca-4,6-diyn-3-one, 4,6-Heptadecadiyn-3-one, 9,10-dihydroxy-, (R-(R*,R*))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCC[C@H][C@@H]CC#CC#CC=O)CC))))))))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10R)-9,10-dihydroxyheptadeca-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNLATJUGAZKQEH-IAGOWNOFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.169 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.474 |
| Synonyms | panaxacol |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC(C)=O, CO |
| Compound Name | Panaxacol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4164303999999985 |
| Inchi | InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m1/s1 |
| Smiles | CCCCCCC[C@H]([C@@H](CC#CC#CC(=O)CC)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all