Prehispanolone
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1982919 | |
| PubChem: | 6711881 | |
| IUPAC: | 15,16-Diepxoylabdane-14-en-7-one | |
| Standard InChI: | InChI=1S/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3/t14-,16?,18+,19-,20-/m1/s1 | |
| Standard InChI Key: | MFAYXOLUJJXHCN-YEJLTRTHSA-N | |
| SMILES: | O=C1CC2C(C)(C)CCC[C@@]2([C@]2([C@@H]1C)CC[C@@]1(O2)C=COC1)C | |
Molecular propeties
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| AlogP: | 4.26 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 4 | |
| Molecular Weight: | 318.22 | |
| Topological polar surface area: | 35.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.85 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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