Oenanthotoxin
PubChem CID: 44138996
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| Compound Synonyms | Oenanthotoxin, Enanthotoxin, 20311-78-8, UNII-4GD5A2RG2N, 4GD5A2RG2N, ENANTHOTOXIN [MI], ENANTHOTOXIN, (R)-, ENANTHOTOXIN, (+)-, DTXSID60897236, (2E,8E,10E,14R)-2,8,10-Heptadecatriene-4,6-diyne-1,14-diol, (R,2E,8E,10E)-Heptadeca-2,8,10-trien-4,6-diyne-1,14-diol, (2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol, 2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (2E,8E,10E,14R)-, CHEMBL550225, SCHEMBL1170273, CHEBI:144406, DTXCID701326624, NS00075493, C20044, Q3080860 |
|---|---|
| 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 | CCC[C@H]CC/C=C/C=C/C#CC#C/C=C/CO))))))))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPXPHJXYZGEBCW-SRFVWEJJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.39 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.637 |
| Synonyms | oenanthotoxin |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C#CC#C/C=C/C=C/C, CO |
| Compound Name | Oenanthotoxin |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1092381999999996 |
| Inchi | InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 |
| Smiles | CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Fistulosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Ficus Fistulosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Fistulosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Reference: