Cicutoxin
PubChem CID: 25265910
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| Compound Synonyms | CICUTOXIN, 505-75-9, UNII-6F9YP2TYQ0, 6F9YP2TYQ0, CHEMBL140367, HSDB 3472, CICUTOXIN [MI], CICUTOXIN [HSDB], (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol, CHEBI:3695, CHEBI:332141, DTXSID30896918, C08402, CICUTOXIN, (R)-(-)-, NSC 606489, NSC-606489, trans-Heptadeca-8,10,12-triene-4,6-diyne-1,14-diol, 8,10,12-Heptadecatriene-4,6-diyne-1,14-diol, (E,E,E)-(-)-, HEPTADECA-8,10,12-TRIENE-4,6-DIYNE-1,14-DIOL, TRANS-, 8,10,12-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (8E,10E,12E,14R)-, SCHEMBL166719, DTXCID801326360, LMFA05000647, NS00075421, transHeptadeca8,10,12triene4,6diyne1,14diol, Q369048, 8,10,12Heptadecatriene4,6diyne1,14diol, (E,E,E)() |
|---|---|
| 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]/C=C/C=C/C=C/C#CC#CCCCO))))))))))))))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 | Q9ES14 |
| Iupac Name | (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQVNSJQTSOVRKZ-JNRDBWBESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.925 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.887 |
| Synonyms | cicutoxin |
| Esol Class | Soluble |
| Functional Groups | CC#CC#C/C=C/C=C/C=C/C, CO |
| Compound Name | Cicutoxin |
| 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 | -3.0903381999999993 |
| Inchi | InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1 |
| Smiles | CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O |
| Nring | 0.0 |
| 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 Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all