General Characteristics
2D structure
NatID 1280
Common Name NatID_1280
Molecular Formula C17H20O9
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 368.111 g/mol
Other names

 

Representations
Smiles COc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O
Inchi InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/t11-,13-,15+,17-/m1/s1
Inchi Key RAGZUCNPTLULOL-JSHWQEIDSA-N
3D Structure

 

Calculated Properties
clogP -0.34
TPSA 153.75
HBD 5
HBA 8
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9572 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