General Characteristics
2D structure
NatID 1545
Common Name NatID_1545
Molecular Formula C41H47NO19
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 857.274 g/mol
Other names 1620766-90-6

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccco4)[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/C41H47NO19/c1-19-13-14-26-25(11-9-15-42-26)36(49)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(56-22(4)45)32(60-35(19)48)39(8,51)41(40,61-38)31(28)59-37(50)27-12-10-16-52-27/h9-12,15-16,19,28-34,51H,13-14,17-18H2,1-8H3/t19?,28-,29+,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
Inchi Key HKOUHKSROTZUET-XCEUVUFDSA-N
3D Structure

 

Calculated Properties
clogP 1.75
TPSA 265.89
HBD 1
HBA 20
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 61
Aromatic Carbocycles 0
Aromatic Heterocycles 2
Number of NO 20

 

Experiments
EID Source Semisynthetic? Confidence level References
10225 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