6-Alpha-Hydroxydemethyl-Cryptojaponol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2252749 | |
| PubChem: | 76326386 | |
| IUPAC: | (4aS,10R,10aS)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one | |
| Standard InChI: | InChI=1S/C20H28O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,17-18,21,23-24H,6-8H2,1-5H3/t17-,18-,20+/m0/s1 | |
| Standard InChI Key: | DLFBGJCOHIZRGA-CMKODMSKSA-N | |
| SMILES: | O[C@H]1C(=O)c2cc(C(C)C)c(c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C)O)O | |
Molecular propeties
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| AlogP: | 3.86 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 332.2 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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