General Characteristics
2D structure
NatID 580
Common Name NatID_580
Molecular Formula C11H8O5
Chemical Class Coumarins and derivatives
Molecular Weight 220.037 g/mol
Other names sabandine

 

Representations
Smiles COc1cc2c(c3oc(=O)ccc13)OCO2
Inchi InChI=1S/C11H8O5/c1-13-7-4-8-11(15-5-14-8)10-6(7)2-3-9(12)16-10/h2-4H,5H2,1H3
Inchi Key QRKSJJWXUFPDKG-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.53
TPSA 57.90
HBD 0
HBA 5
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 16
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9398 Baccharis darwinii No Unknown Rodríguez, A. M., Enriz, R. D., Santagata, L. N., Jáuregui, E. A., Pestchanker, M. J., & Giordano, O. S. (1997). Structure−Cytoprotective Activity Relationship of Simple Molecules Containing an α,β-Unsaturated Carbonyl System. Journal of Medicinal Chemistry, 40(12), 1827–1834. https://doi.org/10.1021/jm960280m
9899 Pterocaulon virgatum No Unknown Garro Hugo, A., Manzur Jimena, M., Ciuffo Gladys, M., Tonn Carlos, E., & Pungitore Carlos, R. (2014). Inhibition of reverse transcriptase and Taq DNA polymerase by compounds possessing the coumarin framework. Bioorganic & Medicinal Chemistry Letters, 24(3), 760–764. https://doi.org/10.1016/j.bmcl.2013.12.104

 

Bioassay ID NPASS ID Target Activity type Activity