General Characteristics
2D structure
NatID 670
Common Name senecionine
Molecular Formula C18H25NO5
Chemical Class Macrolides and analogues
Molecular Weight 335.173 g/mol
Other names 130-01-8

 

Representations
Smiles C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Inchi InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
Inchi Key HKODIGSRFALUTA-JTLQZVBZSA-N
3D Structure

 

Calculated Properties
clogP 1.19
TPSA 76.07
HBD 1
HBA 6
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9036 Senecio leucostachys No Unknown Pestchanker, M. J., & Giordano, O. S. (1986). Pyrrolizidine Alkaloids from Five Senecio Species. Journal of Natural Products, 49(4), 722–723. https://doi.org/10.1021/np50046a041
9158 Senecio neaei var. incisus No Unknown Pestchanker, M. J., Tonn, C. E., Rossomando, P. C., Giordano, O. S., & Guerreiro, E. (1996). Chemical Differences Between the NewSenecio hualtaranensisand the Closely RelatedS. Fabrisii. Sesquiterpenes and Pyrrolizidine Alkaloids in Three Further Species. Natural Product Letters, 8(1), 33–38. https://doi.org/10.1080/10575639608043236
9415 Senecio subulatus No Very High Pestchanker, M., Ascheri, M., & Giordano, O. (1985). Pyrrolizidine Alkaloids fromSenecio subulatusandS. glandulosus. Planta Medica, 51(02), 165–167. https://doi.org/10.1055/s-2007-969439

 

Bioassay ID NPASS ID Target Activity type Activity