General Characteristics
2D structure
NatID 1168
Common Name NatID_1168
Molecular Formula C15H16O7
Chemical Class Coumarins and derivatives
Molecular Weight 308.090 g/mol
Other names

 

Representations
Smiles CC(C)(O)C(O)COc1c2c(cc3oc(=O)ccc13)OCO2
Inchi InChI=1S/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3
Inchi Key RDPGEFVUMRTSBB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.03
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9395 Pterocaulon virgatum No Very High L., S., Ferraro, G., & Coussio, J. (1981). Coumarins from Pterocaulon virgatum. Planta Medica, 42(05), 97–98. https://doi.org/10.1055/s-2007-971552

 

Bioassay ID NPASS ID Target Activity type Activity