General Characteristics
2D structure
NatID 1548
Common Name NatID_1548
Molecular Formula C36H43NO16
Chemical Class
Molecular Weight 745.258 g/mol
Other names 36017-50-2

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(=O)[C@@H](C)[C@H](C)c4ncccc4C(=O)OC[C@@]4(C)O[C@@]1([C@H]3C)[C@@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O
Inchi InChI=1S/C36H43NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)26(43)30(50-21(7)41)35(36,14-46-18(4)38)31(51-22(8)42)28(27)48-19(5)39/h10-12,15-17,24,27-31H,13-14H2,1-9H3/t15-,16-,17-,24-,27-,28+,29-,30-,31+,34+,35-,36-/m0/s1
Inchi Key HIZXOIDYACHULC-IGXIMVDGSA-N
3D Structure

 

Calculated Properties
clogP 1.56
TPSA 223.29
HBD 0
HBA 17
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 53
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 17

 

Experiments
EID Source Semisynthetic? Confidence level References
10228 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