7-Oxodehydroabietinol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL598770 | |
| PubChem: | 15715176 | |
| IUPAC: | (1R,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one | |
| Standard InChI: | InChI=1S/C20H28O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,18,21H,5,8-9,11-12H2,1-4H3/t18-,19-,20+/m0/s1 | |
| Standard InChI Key: | PRZSMDYEVUSNJM-SLFFLAALSA-N | |
| SMILES: | OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C | |
Molecular propeties
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| AlogP: | 4.45 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 300.21 | |
| Topological polar surface area: | 37.3 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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