General Characteristics
2D structure
NatID 1543
Common Name NatID_1543
Molecular Formula C43H48BrNO18
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 945.205 g/mol
Other names 1620766-88-2

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccc(Br)cc4)[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/C43H48BrNO18/c1-20-11-16-29-28(10-9-17-45-29)39(53)56-18-40(7)30-31(57-22(3)47)35(59-24(5)49)42(19-55-21(2)46)36(60-25(6)50)32(58-23(4)48)34(62-37(20)51)41(8,54)43(42,63-40)33(30)61-38(52)26-12-14-27(44)15-13-26/h9-10,12-15,17,20,30-36,54H,11,16,18-19H2,1-8H3/t20?,30-,31+,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
Inchi Key JUGGQLCOQAEMQE-VRBKMBCHSA-N
3D Structure

 

Calculated Properties
clogP 2.92
TPSA 252.75
HBD 1
HBA 19
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 63
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 19

 

Experiments
EID Source Semisynthetic? Confidence level References
10223 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