General Characteristics
2D structure
NatID 635
Common Name verbascoside
Molecular Formula C29H36O15
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 624.205 g/mol
Other names

 

Representations
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(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/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Inchi Key FBSKJMQYURKNSU-ZLSOWSIRSA-N
3D Structure

 

Calculated Properties
clogP -1.02
TPSA 245.29
HBD 9
HBA 15
Rotatable Bonds 10
Aromatic Rings 2
Heavy Atoms 44
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
9281 Buddleja cordobensis No Very High Garro, H. A., García, C., Martín, V. S., Tonn, C. E., & Pungitore, C. R. (2015). A new iridoid, verbascoside and derivatives with inhibitory activity against Taq DNA polymerase. Bioorganic & Medicinal Chemistry Letters, 25(4), 914–918. https://doi.org/10.1016/j.bmcl.2014.12.052
9482 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