General Characteristics
2D structure
NatID 342
Common Name Santin
Molecular Formula C18H16O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 344.090 g/mol
Other names

 

Representations
Smiles COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
Inchi InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
Inchi Key DWZAJFZEYZIHPO-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.90
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10013 Acanthostyles buniifolius No Unknown Sülsen, V. P., Muschietti, L. V., Martino, V. S., Malchiodi, E. L., Anesini, C. A., Coussio, J. D., Redko, F. C., Frank, F. M., & Cazorla, S. I. (2007). Trypanocidal and Leishmanicidal Activities of Flavonoids from Argentine Medicinal Plants. The American Journal of Tropical Medicine and Hygiene, 77(4), 654–659. https://doi.org/10.4269/ajtmh.2007.77.654

 

Bioassay ID NPASS ID Target Activity type Activity