General Characteristics
2D structure
NatID 1222
Common Name NatID_1222
Molecular Formula C33H52O9
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 592.361 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/COC(C)=O)C(C)=CC[C@@H]2C1(C)C
Inchi InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-28(37)27(36)26(35)21(5)40-31)17-33(9)23(13-11-18(2)15-16-39-22(6)34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,35-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26-,27+,28+,29+,31+,33-/m0/s1
Inchi Key NECBARIBANEAGM-AHILHJDLSA-N
3D Structure

 

Calculated Properties
clogP 4.39
TPSA 131.75
HBD 3
HBA 9
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 42
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9484 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