4-(2-((1R,4As,8Ar)-3-Hydroxy-2-(Hydroxymethyl)-5,5,8A-Trimethyl-4-Oxo-1,4,4A,5,6,7,8,8A-Octahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1288124 | |
| PubChem: | 52943704 | |
| IUPAC: | 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one | |
| Standard InChI: | InChI=1S/C20H26O5/c1-19(2)7-4-8-20(3)14(6-5-12-9-15(22)25-11-12)13(10-21)16(23)17(24)18(19)20/h5-6,9,14,18,21,23H,4,7-8,10-11H2,1-3H3/b6-5+/t14-,18-,20+/m0/s1 | |
| Standard InChI Key: | QLKNGDIYYHROCC-CYVWLNIOSA-N | |
| SMILES: | OCC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/C1=CC(=O)OC1)(C)CCCC2(C)C | |
Molecular propeties
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| AlogP: | 2.86 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 346.18 | |
| Topological polar surface area: | 83.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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