General Characteristics
2D structure
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