General Characteristics
2D structure
NatID 1525
Common Name NatID_1525
Molecular Formula C43H49NO18
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 867.295 g/mol
Other names 1312035-70-3

 

Representations
Smiles CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[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/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(57-24(4)47)34(61-37(21)50)41(8,53)43(42,62-40)33(30)60-38(51)27-13-10-9-11-14-27/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1
Inchi Key VRFBNEKYXLBEOW-QSNSFFMXSA-N
3D Structure

 

Calculated Properties
clogP 2.16
TPSA 252.75
HBD 1
HBA 19
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 62
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 19

 

Experiments
EID Source Semisynthetic? Confidence level References
10205 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