3-Acetylpanaxydol
PubChem CID: 129509
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| Compound Synonyms | 3-Acetylpanaxydol, Acetylpanaxydol, 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate, 121820-32-4, 1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, acetate, 8-(3-heptyloxiran-2-yl)oct-1-ene-4,6-diyn-3-yl acetate, DTXSID70923974, CHEBI:191726, 8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCOC3CC#CC#CCOC=O)C)))C=C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of Panax quinquefolium (American ginseng). Acetylpanaxydol is found in tea. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | TZXIQFAHBPZOMM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, acetate, 3-acetylpanaxydol, Acetylpanaxydol, 3-Acetylpanaxydol, 8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetic acid, acetylpanaxydol |
| Substituent Name | Acetate salt, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC#CC#CC, CC1OC1C, COC(C)=O |
| Compound Name | 3-Acetylpanaxydol |
| Kingdom | Organic compounds |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3 |
| Smiles | CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461