Rel-Calamusin D
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2063012 | |
| PubChem: | 60156053 | |
| IUPAC: | (1S,4R,5S,8S)-4,8-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione | |
| Standard InChI: | InChI=1S/C15H24O4/c1-9(2)15(19)11(16)7-10(3)14(15)6-5-13(4,18)12(17)8-14/h9-10,18-19H,5-8H2,1-4H3/t10-,13-,14-,15-/m0/s1 | |
| Standard InChI Key: | FAIWITAHODURJZ-HJPIBITLSA-N | |
| SMILES: | C[C@H]1CC(=O)[C@@]([C@@]21CC[C@](C(=O)C2)(C)O)(O)C(C)C | |
Molecular propeties
| ||
| AlogP: | 1.47 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 268.17 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.867 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|