General Characteristics
2D structure
NatID 209
Common Name Undefined (C1)
Molecular Formula C17H22O5
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 306.147 g/mol
Other names 4-hydroxy-3-(3-hydroxy-3-methylbut-1-en-1-yl)-5-(3-methylbutanoyl)benzoic acid

 

Representations
Smiles CC(C)CC(=O)c1cc(C(=O)O)cc(C=CC(C)(C)O)c1O
Inchi InChI=1S/C17H22O5/c1-10(2)7-14(18)13-9-12(16(20)21)8-11(15(13)19)5-6-17(3,4)22/h5-6,8-10,19,22H,7H2,1-4H3,(H,20,21)
Inchi Key CICLVRLIBLLJEX-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.10
TPSA 94.83
HBD 3
HBA 4
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10007 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