General Characteristics
2D structure
NatID 1284
Common Name NatID_1284
Molecular Formula C22H20O13
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 492.090 g/mol
Other names

 

Representations
Smiles COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Inchi InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1
Inchi Key VVZWHOMBDMMRSC-NTKSAMNMSA-N
3D Structure

 

Calculated Properties
clogP -0.14
TPSA 216.58
HBD 7
HBA 12
Rotatable Bonds 5
Aromatic Rings 3
Heavy Atoms 35
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
9577 Aspidosperma quebracho-blanco No Very High Cittadini, M. C., García-Estévez, I., Escribano-Bailón, M. T., Rivas-Gonzalo, J. C., Valentich, M. A., Repossi, G., & Soria, E. A. (2017). Modulation of Fatty Acids and Interleukin-6 in Glioma Cells by South American Tea Extracts and their Phenolic Compounds. Nutrition and Cancer, 70(2), 267–277. https://doi.org/10.1080/01635581.2018.1412484

 

Bioassay ID NPASS ID Target Activity type Activity