Grasshopper ketone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL456946 | |
| PubChem: | 13922639 | |
| IUPAC: | 4-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one | |
| Standard InChI: | InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10+,13-/m1/s1 | |
| Standard InChI Key: | QMXLZUOHZGYGDY-JPRWIHHQSA-N | |
| SMILES: | CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O | |
Molecular propeties
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| AlogP: | 1.59 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 1 | |
| Molecular Weight: | 224.14 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.692 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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