General Characteristics
2D structure
NatID 1282
Common Name NatID_1282
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]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)ccc1O
Inchi InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/t11-,12-,15-,17+/m1/s1
Inchi Key VTMFDSJJVNQXLT-RYPCIWMOSA-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
9574 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