Rosmadial
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL494864 | |
| PubChem: | 15801061 | |
| IUPAC: | (1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde | |
| Standard InChI: | InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3/t14-,20+/m0/s1 | |
| Standard InChI Key: | JBWRHBJFAVSAMJ-VBKZILBWSA-N | |
| SMILES: | O=C[C@H]1C(C)(C)CCC[C@]21C(=O)Oc1c2c(C=O)cc(c1O)C(C)C | |
Molecular propeties
| ||
| AlogP: | 3.51 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 344.16 | |
| Topological polar surface area: | 80.7 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.55 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|