General Characteristics
2D structure
NatID 92
Common Name Ayapin
Molecular Formula C10H6O4
Chemical Class Coumarins and derivatives
Molecular Weight 190.027 g/mol
Other names

 

Representations
Smiles O=c1ccc2cc3c(cc2o1)OCO3
Inchi InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2
Inchi Key MLQTZXHZYMNZJE-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.52
TPSA 48.67
HBD 0
HBA 4
Rotatable Bonds 0
Aromatic Rings 2
Heavy Atoms 14
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9943 Pterocaulon polystachyum No High Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365

 

Bioassay ID NPASS ID Target Activity type Activity