General Characteristics
2D structure
NatID 1285
Common Name NatID_1285
Molecular Formula C29H36O16
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 640.200 g/mol
Other names

 

Representations
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)c3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Inchi Key XDAXWJHQKZRSEY-XHJPSFMXSA-N
3D Structure

 

Calculated Properties
clogP -1.53
TPSA 265.52
HBD 10
HBA 16
Rotatable Bonds 10
Aromatic Rings 2
Heavy Atoms 45
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 16

 

Experiments
EID Source Semisynthetic? Confidence level References
9578 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