Brussonol
PubChem CID: 76311952
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BRUSSONOL, (1S,9S,11S)-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo(7.6.1.01,11.03,8)hexadeca-3,5,7-triene-4,5-diol, (1S,9S,11S)-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-triene-4,5-diol, CHEMBL2252752 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9S,11S)-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-triene-4,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTWYPGDUWLQFCC-FTRWYGJKSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.216 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.58 |
| Compound Name | Brussonol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.79547767826087 |
| Inchi | InChI=1S/C20H28O3/c1-11(2)12-8-13-14(18(22)17(12)21)10-20-7-5-6-19(3,4)16(20)9-15(13)23-20/h8,11,15-16,21-22H,5-7,9-10H2,1-4H3/t15-,16-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C[C@@]34CCCC([C@@H]3C[C@@H](C2=C1)O4)(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients