Ginsenoyne I
PubChem CID: 101625116
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| Compound Synonyms | Ginsenoyne I, (4E)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol, (4E)-8-((2R,3S)-3-heptyloxiran-2-yl)octa-1,4-dien-6-yn-3-ol, CHEBI:191519 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC[C@@H]O[C@@H]3CC#C/C=C/CC=C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4E)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOXSLJSDFVRCQA-RCWAPVLCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.981 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.909 |
| Synonyms | ginsenoyne i |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#C/C=C/C, CO, C[C@@H]1O[C@@H]1C |
| Compound Name | Ginsenoyne I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.852736599999999 |
| Inchi | InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9+/t15?,16-,17+/m0/s1 |
| Smiles | CCCCCCC[C@H]1[C@H](O1)CC#C/C=C/C(C=C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all