Dihydropanaxacol
PubChem CID: 130309
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| Compound Synonyms | Dihydropanaxacol, 124989-71-5, (3S,9R,10R)-heptadeca-4,6-diyne-3,9,10-triol, DTXSID60154538, (3S-(3R*,9S*,10S*))-4,6-Heptadecadiyne-3,9,10-triol, 4,6-Heptadecadiyne-3,9,10-triol, (3S-(3R*,9S*,10S*))-, DTXCID4077029, CHEBI:173997 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCC[C@H][C@@H]CC#CC#C[C@H]CC))O)))))))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,9R,10R)-heptadeca-4,6-diyne-3,9,10-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O3 |
| Inchi Key | ZEWGSHDZCDJZJF-GVDBMIGSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | dihydropanaxacol |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC, CO |
| Compound Name | Dihydropanaxacol |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1 |
| Smiles | CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](CC)O)O)O |
| 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:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2093310