General Characteristics
2D structure
NatID 1544
Common Name NatID_1544
Molecular Formula C42H48N2O18
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 868.290 g/mol
Other names 1620766-89-3

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4cccnc4)[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/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(57-23(4)47)33(61-36(20)50)40(8,53)42(41,62-39)32(29)60-37(51)26-11-9-15-43-17-26/h9-12,15-17,20,29-35,53H,13-14,18-19H2,1-8H3/t20?,29-,30+,31+,32-,33+,34-,35+,39+,40+,41-,42+/m1/s1
Inchi Key WUWDMVGPBSNMAD-YGDSWWPBSA-N
3D Structure

 

Calculated Properties
clogP 1.55
TPSA 265.64
HBD 1
HBA 20
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 62
Aromatic Carbocycles 0
Aromatic Heterocycles 2
Number of NO 20

 

Experiments
EID Source Semisynthetic? Confidence level References
10224 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