(1R,4As,4bR,8aS,10aR)-8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3797727 | |
| PubChem: | 14705598 | |
| IUPAC: | (1R,4aS,4bR,8aS,10aR)-8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/t15-,16-,18+,19-,20+/m1/s1 | |
| Standard InChI Key: | BDGVLOCEQIJJDJ-AFKBCAQJSA-N | |
| SMILES: | CC(C1=C[C@@]2(O)CC[C@@H]3[C@]([C@H]2CC1=O)(C)CCC[C@@]3(C)C(=O)O)C | |
Molecular propeties
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| AlogP: | 3.58 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 334.21 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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