Dihydrooenanthotoxin
PubChem CID: 44138864
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| Compound Synonyms | dihydrooenanthotoxin, CHEMBL570308, NS00094455, (8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol, 20312-71-4 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZYKBBPFQKNSPD-NNRSTCLESA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.158 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.223 |
| Compound Name | Dihydrooenanthotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1628373999999995 |
| Inchi | InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,17-19H,2,11-16H2,1H3/b6-4+,10-8+/t17-/m1/s1 |
| Smiles | CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:npass_chem_all