Digitoxigenin-3-O-β-D-glucopyranosyl-(1-4)-β-D-cymaropyranosyl-(1-4)-β-cymaropyranosyl(1-4)-β-cymopyranoside

NatID	121
Nombre Común	Digitoxigenin-3-O-β-D-glucopyranosyl-(1-4)-β-D-cymaropyranosyl-(1-4)-β-cymaropyranosyl(1-4)-β-cymopyranoside
Fórmula Molecular	C49H78O20
Tipo Químico	Steroids and steroid derivatives > Steroid lactones
Peso Molecular	986.509 g/mol
Otros nombres

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
Estructura 3D

EID	Fuente	Semisintético?	Confidence level	Referencias
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