Alpha-Humulene Epoxide
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL509909 | |
| PubChem: | 14038843 | |
| IUPAC: | (1R,4E,7E,11R)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene | |
| Standard InChI: | InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 | |
| Standard InChI Key: | RKQDKXOBRXTSFS-UOAUIWSESA-N | |
| SMILES: | C/C/1=CCC[C@@]2(C)O[C@@H]2CC(/C=C/C1)(C)C | |
Molecular propeties
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| AlogP: | 4.25 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 2 | |
| Molecular Weight: | 220.18 | |
| Topological polar surface area: | 12.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.733 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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