General Characteristics
2D structure
NatID 95
Common Name Nieshoutin
Molecular Formula C15H16O4
Chemical Class Coumarins and derivatives > Furanocoumarins
Molecular Weight 260.105 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2c2c1OC(C)C2(C)C
Inchi InChI=1S/C15H16O4/c1-8-15(2,3)12-13-9(5-6-11(16)19-13)7-10(17-4)14(12)18-8/h5-8H,1-4H3
Inchi Key URXLWURDLTXTCV-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.86
TPSA 48.67
HBD 0
HBA 4
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 19
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9947 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