General Characteristics
2D structure
NatID 1536
Common Name NatID_1536
Molecular Formula C39H50N2O18
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 834.306 g/mol
Other names 1620637-91-3

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(OC(=O)N(C)C)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
Inchi InChI=1S/C39H50N2O18/c1-18-13-14-25-24(12-11-15-40-25)34(48)52-16-36(7)26-27(53-20(3)43)31(55-22(5)45)38(17-51-19(2)42)32(56-23(6)46)28(54-21(4)44)30(57-33(18)47)37(8,50)39(38,59-36)29(26)58-35(49)41(9)10/h11-12,15,18,26-32,50H,13-14,16-17H2,1-10H3/t18?,26-,27+,28+,29?,30+,31-,32+,36+,37+,38-,39+/m1/s1
Inchi Key OFJWUHOBLXZIPF-URDXZUGFSA-N
3D Structure

 

Calculated Properties
clogP 1.00
TPSA 255.99
HBD 1
HBA 19
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 59
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 20

 

Experiments
EID Source Semisynthetic? Confidence level References
10216 Monteverdia spinosa No Low Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t

 

Bioassay ID NPASS ID Target Activity type Activity