General Characteristics
2D structure
NatID 1223
Common Name NatID_1223
Molecular Formula C34H44O15
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 692.268 g/mol
Other names

 

Representations
Smiles COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@H]4OC(C)(C)O[C@@H]34)[C@H]2O)cc1O
Inchi InChI=1S/C34H44O15/c1-17-26(39)30-31(49-34(2,3)48-30)33(44-17)47-29-27(40)32(43-13-12-19-7-10-22(41-4)21(37)14-19)45-24(16-35)28(29)46-25(38)11-8-18-6-9-20(36)23(15-18)42-5/h6-11,14-15,17,24,26-33,35-37,39-40H,12-13,16H2,1-5H3/b11-8+/t17-,24+,26-,27+,28+,29+,30+,31+,32+,33-/m0/s1
Inchi Key HRZDRCOTFGHXBR-CGEXRWSKSA-N
3D Structure

 

Calculated Properties
clogP 1.39
TPSA 201.29
HBD 5
HBA 15
Rotatable Bonds 12
Aromatic Rings 2
Heavy Atoms 49
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
9485 Nepeta cataria No Unknown Garro, H. A., Bruna-Haupt, E., Cianchino, V., Malizia, F., Favier, S., Menacho-Márquez, M., Cifuente, D., Fernández, C. O., & Pungitore, C. R. (2020). Verbascoside, synthetic derivatives and other glycosides from Argentinian native plant species as potential antitumoral agents. Natural Product Research, 35(22), 4703–4708. https://doi.org/10.1080/14786419.2019.1710701

 

Bioassay ID NPASS ID Target Activity type Activity