General Characteristics
2D structure
NatID 121
Common Name Digitoxigenin-3-O-β-D-glucopyranosyl-(1-4)-β-D-cymaropyranosyl-(1-4)-β-cymaropyranosyl(1-4)-β-cymopyranoside
Molecular Formula C49H78O20
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 986.509 g/mol
Other names

 

Representations
Smiles CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
Inchi InChI=1S/C49H78O20/c1-22-43(68-36-18-31(60-6)44(23(2)64-36)69-46-42(57)40(55)38(53)33(67-46)21-62-45-41(56)39(54)37(52)32(19-50)66-45)30(59-5)17-35(63-22)65-26-9-12-47(3)25(16-26)7-8-29-28(47)10-13-48(4)27(11-14-49(29,48)58)24-15-34(51)61-20-24/h15,22-23,25-33,35-46,50,52-58H,7-14,16-21H2,1-6H3/t22-,23-,25-,26+,27-,28+,29-,30+,31+,32-,33-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1
Inchi Key KBWBGIZHMVJQDH-JULKGPQPSA-N
3D Structure

 

Calculated Properties
clogP 0.32
TPSA 280.44
HBD 8
HBA 20
Rotatable Bonds 13
Aromatic Rings 0
Heavy Atoms 69
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 20

 

Experiments
EID Source Semisynthetic? Confidence level References
9321 Mandevilla pentlandiana No Very High Cabrera, G. M., Deluca, M. E., Seldes, A. M., Gros, E. G., Oberti, J. C., Crockett, J., & Gross, M. L. (1993). Cardenolide glycosides from the roots of mandevilla pentlandiana. Phytochemistry, 32(5), 1253–1259. https://doi.org/10.1016/s0031-9422(00)95101-x

 

Bioassay ID NPASS ID Target Activity type Activity