General Characteristics
2D structure
NatID 1279
Common Name NatID_1279
Molecular Formula C16H22O10
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 374.121 g/mol
Other names

 

Representations
Smiles O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
Inchi InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Inchi Key ZJDOESGVOWAULF-OGJQONSISA-N
3D Structure

 

Calculated Properties
clogP -2.32
TPSA 166.14
HBD 6
HBA 9
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9571 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