Panaquinquecol 6
PubChem CID: 57489663
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| Compound Synonyms | Panaquinquecol 6, 1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate, PQ 6, CHEBI:174325, DTXSID201171771, LMFA07010986, [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate, 7-Octene-2,4-diyne-1,6-diol, 1-(3-heptyl-2-oxiranyl)-, 1-acetate, 145400-15-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CC=O)OCC#CC#CCC=C))O))))))COC3CCCCCCC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Panax quinquefolium (American ginseng). Panaquinquecol 6 is found in tea. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O4 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | GWHBQXMCXHWXBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 2-Oxobicyclo[2.2.1]heptane-1-carboxylic acid, Panaquinquecol 6, PQ 6, 2-oxobicyclo[2.2.1]Heptane-1-carboxylic acid, pq-6 |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#CC#CC, CC1OC1C, CO, COC(C)=O |
| Compound Name | Panaquinquecol 6 |
| Kingdom | Organic compounds |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3 |
| Smiles | CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461