Beta-Ionone
Representations & DB's id
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| ChEBI: | CHEBI:32325 | |
|---|---|---|
| ChEMBL: | CHEMBL559945 | |
| PubChem: | 638014 | |
| IUPAC: | (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one | |
| Standard InChI: | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ | |
| Standard InChI Key: | PSQYTAPXSHCGMF-BQYQJAHWSA-N | |
| SMILES: | CC(=O)/C=C/C1=C(C)CCCC1(C)C | |
Molecular propeties
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| AlogP: | 3.66 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 1 | |
| Molecular Weight: | 192.15 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.615 | |
| Number of carbons: | 13 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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