General Characteristics
2D structure
NatID 1225
Common Name NatID_1225
Molecular Formula C31H40O15
Chemical Class Fatty Acyls > Fatty acyl glycosides
Molecular Weight 652.237 g/mol
Other names

 

Representations
Smiles CCOC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
Inchi InChI=1S/C31H40O15/c1-3-41-14-22-28(45-23(36)9-6-16-4-7-18(32)20(34)12-16)29(46-31-26(39)25(38)24(37)15(2)43-31)27(40)30(44-22)42-11-10-17-5-8-19(33)21(35)13-17/h4-9,12-13,15,22,24-35,37-40H,3,10-11,14H2,1-2H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
Inchi Key CCTPKMGZZYKFGP-CNMJWYMJSA-N
3D Structure

 

Calculated Properties
clogP 0.03
TPSA 234.29
HBD 8
HBA 15
Rotatable Bonds 12
Aromatic Rings 2
Heavy Atoms 46
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
9487 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