General Characteristics
2D structure
NatID 1032
Common Name NatID_1032
Molecular Formula C18H25NO6
Chemical Class
Molecular Weight 351.168 g/mol
Other names

 

Representations
Smiles C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
Inchi InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
Inchi Key PLGBHVNNYDZWGZ-GPUZEBNTSA-N
3D Structure

 

Calculated Properties
clogP 1.21
TPSA 95.89
HBD 1
HBA 6
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
9160 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

 

Bioassay ID NPASS ID Target Activity type Activity