Ginsenoyne E
PubChem CID: 5320336
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| Compound Synonyms | Ginsenoyne E, 126146-63-2, 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one, PQ 3, 1-Octene-4,6-diyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-, 1-Octene-4,6-diyn-3-one, 8-(3-heptyloxiranyl)-, (2R-cis)-, 1-Octene-4,6-diyn-3-one, 8-[(2R,3S)-3-heptyl-2-oxiranyl]-, 8-((2R,3S)-3-Heptyloxiran-2-yl)octa-1-en-4,6-diyn-3-one, 1-Octene-4,6-diyn-3-one, 8-((2R,3S)-3-heptyloxiranyl)-, 1-Octene-4,6-diyn-3-one, 8-((2R,3S)-3-heptyl-2-oxiranyl)-, 3-Oxopanaxydol, Panaquinquecol 3, 9,10-Epoxy-1-heptadecene-4,6-diyn-3-one, SCHEMBL10493749, CHEBI:173842, 8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCOC3CC#CC#CC=O)C=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from Panax quinquefolium (American ginseng) and Panax ginseng (ginseng). Ginsenoyne E is found in tea. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIONCQLWGYLTME-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.375 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.487 |
| Synonyms | 3-Oxopanaxydol, 8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-one, 9CI, 9,10-Epoxy-1-heptadecene-4,6-diyn-3-one, Ginsenoyne E, Panaquinquecol 3, PQ 3, 8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-one, 9ci, ginsenoyne e |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC(=O)C#CC#CC, CC1OC1C |
| Compound Name | Ginsenoyne E |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| 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 |
| Esol | -4.063838199999999 |
| Inchi | InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3 |
| Smiles | CCCCCCCC1C(O1)CC#CC#CC(=O)C=C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all