General Characteristics
2D structure
NatID 1031
Common Name NatID_1031
Molecular Formula C19H27NO6
Chemical Class Macrolides and analogues
Molecular Weight 365.184 g/mol
Other names

 

Representations
Smiles C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O
Inchi InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15-,19-/m1/s1
Inchi Key HPDHKHMHQGCNPE-QESVCWQLSA-N
3D Structure

 

Calculated Properties
clogP 1.01
TPSA 93.14
HBD 1
HBA 7
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9159 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