General Characteristics
2D structure
NatID 298
Common Name Demethylbellidifolin;1,3,5,8-Tetrahydroxyxanthone
Molecular Formula C13H8O6
Chemical Class Benzopyrans > 1-benzopyrans
Molecular Weight 260.032 g/mol
Other names Demethylbellidifolin 1,3,5,8-Tetrahydroxyxanthone

 

Representations
Smiles O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
Inchi InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Inchi Key MPXAWSABMVLIBU-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.77
TPSA 111.13
HBD 4
HBA 6
Rotatable Bonds 0
Aromatic Rings 3
Heavy Atoms 19
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9723 Gentianella multicaulis No Very High Lima, B., Sánchez, M., Luna, L., Agüero, M. B., Zacchino, S., Filippa, E., Palermo, J. A., Tapia, A., & Feresin, G. E. (2012). Antimicrobial and Antioxidant Activities of Gentianella multicaulis Collected on the Andean Slopes of San Juan Province, Argentina. Zeitschrift Für Naturforschung C, 67(1–2), 29–38. https://doi.org/10.1515/znc-2012-1-205

 

Bioassay ID NPASS ID Target Activity type Activity