Elatol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL464203 | |
| PubChem: | 479931 | |
| IUPAC: | (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol | |
| Standard InChI: | InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1 | |
| Standard InChI Key: | HZKGRCIKQBHSNA-KCQAQPDRSA-N | |
| SMILES: | O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)C | |
Molecular propeties
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| AlogP: | 4.78 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 2 | |
| Molecular Weight: | 332.05 | |
| Topological polar surface area: | 20.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.733 | |
| Number of carbons: | 16 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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