General Characteristics
2D structure
NatID 1275
Common Name NatID_1275
Molecular Formula C28H32O16
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 624.169 g/mol
Other names

 

Representations
Smiles COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Inchi InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
Inchi Key UIDGLYUNOUKLBM-GEBJFKNCSA-N
3D Structure

 

Calculated Properties
clogP -1.38
TPSA 258.43
HBD 9
HBA 16
Rotatable Bonds 7
Aromatic Rings 3
Heavy Atoms 44
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 16

 

Experiments
EID Source Semisynthetic? Confidence level References
9567 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