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Three new steroidal glycosides, metapregnoside A–C ( II – IV ), together with one known compound, byzantionoside B ( I ), were isolated from the fresh whole herb of  Metaplexis japonica  by using high-speed countercurrent chromatography and semi-preparative liquid chromatography. Their structures and relative configurations were elucidated by spectroscopic methods including 1D NMR, 2D NMR and HR-ESI-MS. The potential targets of compound  I – IV  were identified by virtual screening. And the potential inhibitory effects of these compounds on tyrosine protein kinases were compared by molecular docking. Byzantionoside B ( I ) was the first isolated compound from  Metaplexis  genus. The docking score of metapregnoside C ( IV ) was the highest. And the sugar chain residues at position C-20 in the pregn-4-en-3-one derivatives is the main factor affecting their docking scores on tyrosine protein kinases Fes/Fps.

Three new C 21 steroidal glycosides isolated from Metaplexis japonica and their potential inhibitory effects on tyrosine protein kinases