Ginsenoyne A
PubChem CID: 5317632
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| Compound Synonyms | Ginsenoyne A, 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol, 139163-34-1, 8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-ol, CHEBI:173844, LMFA05000661, 9,10-Epoxy-1,16-heptadecadiene-4,6-diyn-3-ol |
|---|---|
| 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 | C=CCCCCCCOC3CC#CC#CCC=C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from ginseng. Ginsenoyne A is found in tea. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| 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-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTXZFRIHQNXZNH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.279 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.892 |
| Synonyms | 9,10-Epoxy-1,16-heptadecadiene-4,6-diyn-3-ol, Ginsenoyne A, ginsenoyne a |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#CC#CC, CC1OC1C, CO |
| Compound Name | Ginsenoyne A |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4149382 |
| Inchi | InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2 |
| Smiles | C=CCCCCCC1C(O1)CC#CC#CC(C=C)O |
| Nring | 1.0 |
| 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 Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all