General Characteristics
2D structure
NatID 1287
Common Name NatID_1287
Molecular Formula C26H26O12
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 530.142 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]2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
Inchi InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/t19-,21-,24+,26-/m1/s1
Inchi Key RKAYMOSEFYVEJU-GLKWXDDPSA-N
3D Structure

 

Calculated Properties
clogP 1.33
TPSA 200.28
HBD 6
HBA 11
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 38
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
9580 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