General Characteristics
2D structure
NatID 10
Common Name 1-Caffeoylquinic Acid
Molecular Formula C16H18O9
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 354.095 g/mol
Other names

 

Representations
Smiles O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1
Inchi InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1
Inchi Key GWTUHAXUUFROTF-NCZKRNLISA-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
9575 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