General Characteristics
2D structure
NatID 1549
Common Name NatID_1549
Molecular Formula C38H47NO18
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 805.279 g/mol
Other names 41758-69-4

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3C(OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
Inchi InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,28-,29?,30-,31+,32-,35-,36-,37+,38-/m0/s1
Inchi Key QIHHQEWWGMEJTH-DTXRVUCKSA-N
3D Structure

 

Calculated Properties
clogP 0.86
TPSA 252.75
HBD 1
HBA 19
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 57
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 19

 

Experiments
EID Source Semisynthetic? Confidence level References
10229 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