General Characteristics
2D structure
NatID 676
Common Name 1,2-dihydroretrorsine
Molecular Formula C18H27NO6
Chemical Class Pyrrolizidines
Molecular Weight 353.184 g/mol
Other names 98205-49-3

 

Representations
Smiles C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
Inchi InChI=1S/C18H27NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3,11,13-15,20,23H,4-10H2,1-2H3/b12-3-/t11-,13-,14-,15-,18-/m1/s1
Inchi Key MBBZARXXIIMBNI-FUARWLKKSA-N
3D Structure

 

Calculated Properties
clogP 0.25
TPSA 96.30
HBD 2
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9038 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
9412 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