General Characteristics
2D structure
NatID 210
Common Name 7-Hydroxy-2,2-Dimethyl-2H-1-Benzopyran-6-Carboxylic Acid
Molecular Formula C12H12O4
Chemical Class Benzopyrans > 1-benzopyrans
Molecular Weight 220.074 g/mol
Other names

 

Representations
Smiles CC1(C)C=Cc2cc(C(=O)O)c(O)cc2O1
Inchi InChI=1S/C12H12O4/c1-12(2)4-3-7-5-8(11(14)15)9(13)6-10(7)16-12/h3-6,13H,1-2H3,(H,14,15)
Inchi Key FBBJLJAQSSXKID-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.27
TPSA 66.76
HBD 2
HBA 3
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 16
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10008 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