General Characteristics
2D structure
NatID 531
Common Name retronecine
Molecular Formula C8H13NO2
Chemical Class
Molecular Weight 155.095 g/mol
Other names

 

Representations
Smiles OCC1=CCN2CC[C@@H](O)[C@@H]12
Inchi InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
Inchi Key HJSJELVDQOXCHO-HTQZYQBOSA-N
3D Structure

 

Calculated Properties
clogP -0.65
TPSA 43.70
HBD 2
HBA 3
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 11
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9370 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