General Characteristics
2D structure
NatID 80
Common Name Sabandinol
Molecular Formula C15H16O6
Chemical Class Coumarins and derivatives
Molecular Weight 292.095 g/mol
Other names

 

Representations
Smiles CC(C)(O)[C@H](O)Cc1cc2c(c3oc(=O)ccc13)OCO2
Inchi InChI=1S/C15H16O6/c1-15(2,18)11(16)6-8-5-10-14(20-7-19-10)13-9(8)3-4-12(17)21-13/h3-5,11,16,18H,6-7H2,1-2H3/t11-/m1/s1
Inchi Key XYJSXTLJLUZXIS-LLVKDONJSA-N
3D Structure

 

Calculated Properties
clogP 1.20
TPSA 89.13
HBD 2
HBA 6
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9393 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