(+)-(4R,5S,7R)-13-Hydroxynootkatone
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1766960 | |
| PubChem: | 53249021 | |
| IUPAC: | (4R,4aS,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one | |
| Standard InChI: | InChI=1S/C15H22O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1 | |
| Standard InChI Key: | AZDUDOOVVZKDCK-JMSVASOKSA-N | |
| SMILES: | OCC(=C)[C@@H]1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C | |
Molecular propeties
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| AlogP: | 2.88 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 2 | |
| Molecular Weight: | 234.16 | |
| Topological polar surface area: | 37.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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