Drummondol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL454176 | |
| PubChem: | 44559359 | |
| IUPAC: | (1S,5S,8S)-8-hydroxy-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one | |
| Standard InChI: | InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9?,11-,12-,13-/m0/s1 | |
| Standard InChI Key: | KENVUEOHDFOVNA-HQZIRTJDSA-N | |
| SMILES: | CC(/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2)O | |
Molecular propeties
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| AlogP: | 0.81 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 2 | |
| Molecular Weight: | 240.14 | |
| Topological polar surface area: | 66.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.769 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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