Panaxytriol
PubChem CID: 93484
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| Compound Synonyms | Panaxytriol, 87005-03-6, 1-Heptadecene-4,6-diyne-3,9,10-triol, heptadec-1-en-4,6-diyne-3,9,10-triol, Falcarintriol, 1-heptadecen-4,6-diyn-3,9,10-triol, heptadeca-1-en-4,6-diyn-3,9,10-triol, (3R,9R,10R)-(-)-Panaxytriol, RDIMTXDFGHNINN-UHFFFAOYSA-N, DTXSID101007256, MDA00503, LMFA05000027 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCC#CC#CCC=C))O)))))))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in ginseng |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadec-1-en-4,6-diyne-3,9,10-triol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDIMTXDFGHNINN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.365 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.051 |
| Synonyms | 1-Heptadecene-4,6-diyne-3,9,10-triol, Falcarintriol, heptadeca-1-en-4,6-diyn-3,9,10-triol, Panaxytriol, Heptadeca-1-en-4,6-diyn-3,9,10-triol, panaxytriol |
| Substituent Name | Long chain fatty alcohol, Secondary alcohol, Polyol, 1,2-diol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#CC#CC, CO |
| Compound Name | Panaxytriol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| 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 | -3.170730399999999 |
| Inchi | InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3 |
| Smiles | CCCCCCCC(C(CC#CC#CC(C=C)O)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9556156 - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9556156 - 3. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9556156 - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:npass_chem_all