[(1S,3R,4S)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] Acetate
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3186761 | |
| PubChem: | 93009 | |
| IUPAC: | [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate | |
| Standard InChI: | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 | |
| Standard InChI Key: | KGEKLUUHTZCSIP-HOSYDEDBSA-N | |
| SMILES: | CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C | |
Molecular propeties
| ||
| AlogP: | 2.76 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 196.15 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.917 | |
| Number of carbons: | 12 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|