General Characteristics
2D structure
NatID 1274
Common Name NatID_1274
Molecular Formula C22H22O12
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 478.111 g/mol
Other names

 

Representations
Smiles COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Inchi InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
Inchi Key CQLRUIIRRZYHHS-LFXZADKFSA-N
3D Structure

 

Calculated Properties
clogP -0.24
TPSA 199.51
HBD 7
HBA 12
Rotatable Bonds 5
Aromatic Rings 3
Heavy Atoms 34
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
9566 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