General Characteristics
2D structure
NatID 88
Common Name Purpurasolol;2,3-dihydro-6-hydroxy- 2-( 1 -hydroxy- 1 - methylethyl) - 5 - methoxy - 9H -pyranol [2,3 - f] – 1,4 -benzodioxin-9-one)
Molecular Formula C15H16O7
Chemical Class Coumarins and derivatives > p-Dioxolo[2,3-h]coumarins
Molecular Weight 308.090 g/mol
Other names Purpurasolol 2,3-dihydro-6-hydroxy- 2-( 1 -hydroxy- 1 - methylethyl) - 5 - methoxy - 9H -pyranol [2,3 - f] – 1,4 -benzodioxin-9-one)

 

Representations
Smiles COc1c2c(c3oc(=O)ccc3c1O)O[C@@H](C(C)(C)O)CO2
Inchi InChI=1S/C15H16O7/c1-15(2,18)8-6-20-13-12(19-3)10(17)7-4-5-9(16)22-11(7)14(13)21-8/h4-5,8,17-18H,6H2,1-3H3/t8-/m1/s1
Inchi Key WNUVTZZRMSEUGI-MRVPVSSYSA-N
3D Structure

 

Calculated Properties
clogP 1.42
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9261 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