12-Hydroxy-11-Methoxyabieta-8,11,13-Trien-7-One
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1813346 | |
| PubChem: | 56683169 | |
| IUPAC: | (4aS,10aS)-6-hydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one | |
| Standard InChI: | InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)19(24-6)18(13)23/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1 | |
| Standard InChI Key: | HOQDFKUSWWBYGK-KKSFZXQISA-N | |
| SMILES: | COc1c(O)c(cc2c1[C@@]1(C)CCCC([C@@H]1CC2=O)(C)C)C(C)C | |
Molecular propeties
| ||
| AlogP: | 5.19 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 330.22 | |
| Topological polar surface area: | 46.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|