Bupleurynol
PubChem CID: 5315554
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bupleurynol, (2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol, CHEMBL1086773 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C18H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSVMMMROPMMCOH-LLBVTOMBSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.932 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.552 |
| Compound Name | Bupleurynol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.297311799999999 |
| Inchi | InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-10,16-17,19H,2-6,15,18H2,1H3/b8-7+,10-9+,17-16- |
| Smiles | CCCCCC/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 Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all