General Characteristics
| NatID | 211 |
| Common Name | 1-(5-Acetyl-2-Hydroxyphenyl)-3-Methyl-1-Butanone |
| Molecular Formula | C13H16O3 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 220.110 g/mol |
| Other names |
Representations
| Smiles | CC(=O)c1ccc(O)c(C(=O)CC(C)C)c1 |
| Inchi | InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3 |
| Inchi Key | SXPHHWILAWXFLE-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.82 |
| TPSA | 54.37 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10006 | Ophryosporus charua | No | Unknown | Favier, L., Tonn, C., Guerreiro, E., Rotelli, A., & Pelzer, L. (1998). Anti-Inflammatory Activity of Acetophenones fromOphryosporus axilliflorus. Planta Medica, 64(07), 657–659. https://doi.org/10.1055/s-2006-957543 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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