General Characteristics
2D structure
NatID 1271
Common Name NatID_1271
Molecular Formula C7H12O6
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 192.063 g/mol
Other names

 

Representations
Smiles O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
Inchi InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
Inchi Key AAWZDTNXLSGCEK-WYWMIBKRSA-N
3D Structure

 

Calculated Properties
clogP -2.32
TPSA 118.22
HBD 5
HBA 5
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 13
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9563 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