General Characteristics
2D structure
NatID 1546
Common Name NatID_1546
Molecular Formula C48H67NO18
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 945.436 g/mol
Other names 1620766-91-7

 

Representations
Smiles CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(=O)C(C)CCc5ncccc5C(=O)OC[C@]2(C)O[C@]13[C@@]4(C)O
Inchi InChI=1S/C48H67NO18/c1-10-11-12-13-14-15-16-17-18-21-35(55)65-39-36-37(61-29(4)51)41(63-31(6)53)47(26-59-28(3)50)42(64-32(7)54)38(62-30(5)52)40-46(9,58)48(39,47)67-45(36,8)25-60-44(57)33-20-19-24-49-34(33)23-22-27(2)43(56)66-40/h19-20,24,27,36-42,58H,10-18,21-23,25-26H2,1-9H3/t27?,36-,37+,38+,39-,40+,41-,42+,45+,46+,47-,48+/m1/s1
Inchi Key XPYNDKHHHWIZGU-PTPRYUFQSA-N
3D Structure

 

Calculated Properties
clogP 4.76
TPSA 252.75
HBD 1
HBA 19
Rotatable Bonds 17
Aromatic Rings 1
Heavy Atoms 67
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 19

 

Experiments
EID Source Semisynthetic? Confidence level References
10226 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