(+)-3-Thujone
Representations & DB's id
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| ChEBI: | CHEBI:50045 | |
|---|---|---|
| ChEMBL: | CHEMBL3277898 | |
| PubChem: | 91456 | |
| IUPAC: | (1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one | |
| Standard InChI: | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1 | |
| Standard InChI Key: | USMNOWBWPHYOEA-XKSSXDPKSA-N | |
| SMILES: | O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C | |
Molecular propeties
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| AlogP: | 2.26 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 152.12 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.9 | |
| Number of carbons: | 10 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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