General Characteristics
2D structure
NatID 1286
Common Name NatID_1286
Molecular Formula C16H22O11
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 390.116 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@]12O
Inchi InChI=1S/C16H22O11/c17-3-6-1-2-16(24)7(13(22)23)5-25-14(9(6)16)27-15-12(21)11(20)10(19)8(4-18)26-15/h1,5,8-12,14-15,17-21,24H,2-4H2,(H,22,23)/t8-,9+,10-,11+,12-,14+,15+,16+/m1/s1
Inchi Key KKGHSVKNCUMEEN-XKUHUSTMSA-N
3D Structure

 

Calculated Properties
clogP -3.20
TPSA 186.37
HBD 7
HBA 10
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
9579 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