General Characteristics
2D structure
NatID 1226
Common Name NatID_1226
Molecular Formula C32H40O15
Chemical Class Fatty Acyls > Fatty acyl glycosides
Molecular Weight 664.237 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]2OC(C)(C)O[C@@H]2[C@H]1O
Inchi InChI=1S/C32H40O15/c1-15-24(39)28-29(47-32(2,3)46-28)31(42-15)45-27-25(40)30(41-11-10-17-5-8-19(35)21(37)13-17)43-22(14-33)26(27)44-23(38)9-6-16-4-7-18(34)20(36)12-16/h4-9,12-13,15,22,24-31,33-37,39-40H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
Inchi Key GVOLCEQDNIFLSO-CNMJWYMJSA-N
3D Structure

 

Calculated Properties
clogP 0.78
TPSA 223.29
HBD 7
HBA 15
Rotatable Bonds 10
Aromatic Rings 2
Heavy Atoms 47
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
9488 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