Bupleuronol
PubChem CID: 46881232
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| Compound Synonyms | bupleuronol, (7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one, 111128-28-0, CHEMBL1077019 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORKCFSINEADMSV-VJWXCIGJSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.397 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.228 |
| Compound Name | Bupleuronol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.775439 |
| Inchi | InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,18H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11- |
| Smiles | CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all