General Characteristics
2D structure
NatID 1227
Common Name NatID_1227
Molecular Formula C31H50O8
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 550.351 g/mol
Other names

 

Representations
Smiles C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C
Inchi InChI=1S/C31H50O8/c1-9-18(3)28(36)39-27-22(38-29-26(35)25(34)24(33)20(5)37-29)16-31(8)21(12-10-17(2)14-15-32)19(4)11-13-23(31)30(27,6)7/h9,11,14,20-27,29,32-35H,10,12-13,15-16H2,1-8H3/b17-14+,18-9-/t20-,21+,22-,23+,24-,25+,26+,27+,29+,31-/m0/s1
Inchi Key ABAMJPLUWDIGKU-LDRUOLDHSA-N
3D Structure

 

Calculated Properties
clogP 3.81
TPSA 125.68
HBD 4
HBA 8
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 39
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9489 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