General Characteristics
2D structure
NatID 530
Common Name Uspallatinecine
Molecular Formula C8H13NO3
Chemical Class
Molecular Weight 171.090 g/mol
Other names

 

Representations
Smiles OCC1=CCN2C[C@H](O)[C@@H](O)[C@@H]12
Inchi InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7+,8+/m0/s1
Inchi Key VMWCRDCGNVMCGJ-XLPZGREQSA-N
3D Structure

 

Calculated Properties
clogP -1.68
TPSA 63.93
HBD 3
HBA 4
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 12
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9374 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