General Characteristics
2D structure
NatID 1103
Common Name NatID_1103
Molecular Formula C16H18O7
Chemical Class Coumarins and derivatives > p-Dioxolo[2,3-h]coumarins
Molecular Weight 322.105 g/mol
Other names

 

Representations
Smiles COc1c2c(c3oc(=O)ccc3c1OC)OC(C(C)(C)O)CO2
Inchi InChI=1S/C16H18O7/c1-16(2,18)9-7-21-14-13(20-4)11(19-3)8-5-6-10(17)23-12(8)15(14)22-9/h5-6,9,18H,7H2,1-4H3
Inchi Key CWLINRWSQJGKGK-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.72
TPSA 87.36
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9262 Pterocaulon purpurascens No Very High Debenedetti, S. L., Nadinic, E. L., Gomez, M. A., Coussio, J. D., Kimpe, N. D., & Boeykens, M. (1996). Purpurasolol, a highly oxygenated coumarin from Pterocaulon purpurascens. Phytochemistry, 42(2), 563–564. https://doi.org/10.1016/0031-9422(95)00974-4

 

Bioassay ID NPASS ID Target Activity type Activity