Panaxydol chlorohydrin
PubChem CID: 130664
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| Compound Synonyms | Panaxydol chlorohydrin, Panaxydol chlorohydrine, 111103-92-5, 10-chloroheptadec-1-en-4,6-diyne-3,9-diol, 10-Chloro-3,9-dihydroxyheptadec-1-en-4,6-diyne, 10-Chloro-1-Heptadecene-4,6-diyne-3,9-diol, 10-chloro-heptadeca-1-en-4,6-diyn-3,9-diol, 1-Heptadecene-4,6-diyne-3,9-diol, 10-chloro-, C17H25ClO2, DTXSID10911991, CHEBI:177738, LMFA05000037, 10-Chloroheptadec-1-ene-4,6-diyne-3,9-diol |
|---|---|
| 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 | CCCCCCCCCCC#CC#CCC=C))O)))))))O))Cl |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Halohydrins |
| Description | Isolated from Korean ginseng root. Panaxydol chlorohydrin is found in tea. |
| Classyfire Subclass | Chlorohydrins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-chloroheptadec-1-en-4,6-diyne-3,9-diol |
| Class | Halohydrins |
| Veber Rule | True |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 4.8 |
| Superclass | Organohalogen compounds |
| Subclass | Chlorohydrins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25ClO2 |
| Inchi Key | PBNFQEYKZLUTLH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1-Heptadecene-4,6-diyne-3,9-diol, 10-chloro-, 10-chloro-1-Heptadecene-4,6-diyne-3,9-diol, 10-Chloro-3,9-dihydroxyheptadec-1-en-4,6-diyne, Panaxydol chlorohydrin, 10-chloro-3,9-Dihydroxyheptadec-1-en-4,6-diyne, panaxydol chlorohydrin |
| Substituent Name | Secondary alcohol, Chlorohydrin, Hydrocarbon derivative, Organooxygen compound, Organochloride, Alkyl halide, Alkyl chloride, Alcohol, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC#CC#CC, CCl, CO |
| Compound Name | Panaxydol chlorohydrin |
| Kingdom | Organic compounds |
| Exact Mass | 296.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.154 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.8 |
| 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 |
| Inchi | InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3 |
| Smiles | CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl |
| 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:Reference:ISBN:9788185042138