General Characteristics
2D structure
NatID 1224
Common Name NatID_1224
Molecular Formula C24H32O13
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 528.184 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC[C@H](C)[C@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Inchi InChI=1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15-,17+,18-,19+,20-,21+,23+,24-/m0/s1
Inchi Key HFOBQUGXWUWGIR-OGWMXDEMSA-N
3D Structure

 

Calculated Properties
clogP 1.07
TPSA 170.19
HBD 1
HBA 12
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
9486 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