Montbretol
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL469670 | |
| PubChem: | 3009284 | |
| IUPAC: | (4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one | |
| Standard InChI: | InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1 | |
| Standard InChI Key: | XLUHSPYVUOVWRM-HXUWFJFHSA-N | |
| SMILES: | OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2)O)C | |
Molecular propeties
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| AlogP: | 4.99 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 314.19 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.6 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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