General Characteristics
2D structure
NatID 81
Common Name Sabandinone
Molecular Formula C15H14O5
Chemical Class Coumarins and derivatives
Molecular Weight 274.084 g/mol
Other names

 

Representations
Smiles CC(C)C(=O)Cc1cc2c(c3oc(=O)ccc13)OCO2
Inchi InChI=1S/C15H14O5/c1-8(2)11(16)5-9-6-12-15(19-7-18-12)14-10(9)3-4-13(17)20-14/h3-4,6,8H,5,7H2,1-2H3
Inchi Key RERAECVUDFXRIL-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.29
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9394 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