General Characteristics
2D structure
NatID 275
Common Name Uspallatine
Molecular Formula C18H25NO6
Chemical Class
Molecular Weight 351.168 g/mol
Other names

 

Representations
Smiles CC=C1C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@H](O)[C@@H](OC1=O)[C@@H]23
Inchi InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/t10-,13-,14+,15+,18+/m0/s1
Inchi Key NPYPUYCITBTPSF-GBCNLWKTSA-N
3D Structure

 

Calculated Properties
clogP 0.16
TPSA 96.30
HBD 2
HBA 7
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9369 Senecio uspallatensis No Very High Pestchanker, M. J., Ascheri, M. S., & Giordano, O. S. (1985). Uspallatine, a pyrrolizidine alkaloid from senecio uspallatensis. Phytochemistry, 24(7), 1622–1624. https://doi.org/10.1016/s0031-9422(00)81085-7

 

Bioassay ID NPASS ID Target Activity type Activity