General Characteristics
2D structure
NatID 499
Common Name jaceosidina
Molecular Formula C17H14O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 330.074 g/mol
Other names jaceosidin

 

Representations
Smiles COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O
Inchi InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
Inchi Key GLAAQZFBFGEBPS-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.59
TPSA 109.36
HBD 3
HBA 7
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10037 Gaillardia tontalensis No Unknown Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5

 

Bioassay ID NPASS ID Target Activity type Activity