General Characteristics
2D structure
NatID 1541
Common Name NatID_1541
Molecular Formula C36H45NO17
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 763.269 g/mol
Other names 1620766-86-0

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(O)[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/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(49-18(3)39)29(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(50-19(4)40)28(53-31(16)44)34(8,46)36(35,54-33)27(24)43/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16?,24-,25+,26+,27?,28+,29-,30+,33+,34+,35-,36+/m1/s1
Inchi Key VCRRHFSJEWAFJW-BVXOCTMNSA-N
3D Structure

 

Calculated Properties
clogP 0.29
TPSA 246.68
HBD 2
HBA 18
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 54
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 18

 

Experiments
EID Source Semisynthetic? Confidence level References
10221 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