General Characteristics
2D structure
NatID 1269
Common Name NatID_1269
Molecular Formula C15H14O6
Chemical Class Flavonoids > Flavans
Molecular Weight 290.079 g/mol
Other names

 

Representations
Smiles Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
Inchi InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Inchi Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
3D Structure

 

Calculated Properties
clogP 1.55
TPSA 110.38
HBD 5
HBA 6
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9561 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