(7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-one
PubChem CID: 5315548
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| Compound Synonyms | Bupleuonol, CHEBI:229073, (7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFOBEJMRESDBPQ-XHWFXLNJSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.236 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.503 |
| Compound Name | (7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.9854063999999996 |
| Inchi | InChI=1S/C18H22O2/c1-2-15-18(20)16-13-11-9-7-5-3-4-6-8-10-12-14-17-19/h5,7,9,11-12,14,19H,2,10,13,15-17H2,1H3/b7-5+,11-9+,14-12- |
| Smiles | CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients