General Characteristics
2D structure
NatID 1272
Common Name NatID_1272
Molecular Formula C16H18O9
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 354.095 g/mol
Other names

 

Representations
Smiles O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
Inchi InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
Inchi Key CWVRJTMFETXNAD-NXLLHMKUSA-N
3D Structure

 

Calculated Properties
clogP -0.65
TPSA 164.75
HBD 6
HBA 8
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9564 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