General Characteristics
2D structure
NatID 1167
Common Name NatID_1167
Molecular Formula C15H16O6
Chemical Class Coumarins and derivatives
Molecular Weight 292.095 g/mol
Other names

 

Representations
Smiles COc1cc2oc(=O)ccc2c2c1OCC(C(C)(C)O)O2
Inchi InChI=1S/C15H16O6/c1-15(2,17)11-7-19-14-10(18-3)6-9-8(13(14)21-11)4-5-12(16)20-9/h4-6,11,17H,7H2,1-3H3
Inchi Key ZEHRIDOUICKLRZ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.71
TPSA 78.13
HBD 1
HBA 6
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9392 Pterocaulon virgatum No Very High Debenedetti, S. L., Tehrani, K. A., van Puyvelde, L., & de Kimpe, N. (1999). Isopurpurasol, a coumarin from Pterocaulon virgatum. Phytochemistry, 51(5), 701–703. https://doi.org/10.1016/s0031-9422(99)00087-4

 

Bioassay ID NPASS ID Target Activity type Activity