Ginsenoyne B
PubChem CID: 5317633
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| Compound Synonyms | Ginsenoyne B, 10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol, 139035-29-3, C17H23ClO2, CHEBI:193361, DTXSID301230552, 1,16-Heptadecadiene-4,6-diyne-3,9-diol, 10-chloro- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | C=CCCCCCCCCC#CC#CCC=C))O)))))))O))Cl |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Halohydrins |
| Description | Present in ginseng root. Ginsenoyne B is found in tea. |
| Classyfire Subclass | Chlorohydrins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol |
| Prediction Hob | 0.0 |
| Class | Halohydrins |
| Veber Rule | True |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 4.2 |
| Superclass | Organohalogen compounds |
| Subclass | Chlorohydrins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MORPELUWUARUFU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.374 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.365 |
| Synonyms | Ginsenoyne B, ginsenoyne b |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#CC#CC, CCl, CO |
| Compound Name | Ginsenoyne B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7513964 |
| Inchi | InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2 |
| Smiles | C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chlorohydrins |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all