Panaquinquecol 7
PubChem CID: 9970687
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| Compound Synonyms | Panaquinquecol 7, 8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one, 155519-47-4, PQ 7, CHEBI:169056, DTXSID601223211, LMFA05000688, 9,10-Epoxy-1-hydroxy-4,6-heptadecadiyn-3-one, 4,6-Octadiyn-3-one, 8-(3-heptyloxiranyl)-1-hydroxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCOC3CC#CC#CC=O)CCO |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Panax quinquefolium (American ginseng). Panaquinquecol 7 is found in tea. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | XEUPFPHHPCQXFV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 9,10-Epoxy-1-hydroxy-4,6-heptadecadiyn-3-one, Panaquinquecol 7, PQ 7, pq-7(1-hydroxy-9,10-epoxy-3-oxo-heptadeca-4,6-diyne) |
| Substituent Name | Fatty alcohol, B'-hydroxy-alpha,beta-unsaturated-ketone, Beta-hydroxy ketone, Beta-ketoaldehyde, Alpha,beta-unsaturated ketone, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC(C)=O, CC1OC1C, CO |
| Compound Name | Panaquinquecol 7 |
| Kingdom | Organic compounds |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3 |
| Smiles | CCCCCCCC1C(O1)CC#CC#CC(=O)CCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461