5-(3-Hydroxy-10,13-Dimethyl-15-Oxo-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Pyran-2-One
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL3138316 | |
| PubChem: | 12308599 | |
| IUPAC: | 5-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one | |
| Standard InChI: | InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(12-20(26)22(17)24)14-3-6-21(27)28-13-14/h3,6,13,15-19,22,25H,4-5,7-12H2,1-2H3/t15-,16+,17-,18+,19-,22-,23+,24-/m1/s1 | |
| Standard InChI Key: | NTLOERPHSXBROY-YUHXZNIQSA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)C[C@@H]2c1ccc(=O)oc1)C)C | |
Molecular propeties
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| AlogP: | 4.31 | |
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| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 384.23 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 24 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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