General Characteristics
2D structure
NatID 607
Common Name fraxetin
Molecular Formula C10H8O5
Chemical Class Coumarins and derivatives > Hydroxycoumarins
Molecular Weight 208.037 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2c(O)c1O
Inchi InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
Inchi Key HAVWRBANWNTOJX-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.21
TPSA 79.90
HBD 2
HBA 5
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 15
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9397 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

 

Bioassay ID NPASS ID Target Activity type Activity