Chemical profile of Stachytarpheta schottiana by LC-HRMS/MS dereplication and molecular networking

Marcos Vinicius Toledo e Silva Rafael Garrett Daniel Luiz Reis Simas Tatiana Ungaretti Paleo Konno Michelle Frazão Muzitano Shaft Corrêa Pinto Thiago Barth About the authors


Restingas are extreme environments present in the Atlantic Rainforest biome. These ecosystems show peculiar characteristics, like sandy soil, high salinity, and high solar exposure, which brings scientific interest to their native species. Stachytarpheta schottiana is an endemic Brazilian species found in Jurubatiba Restinga, and just like other species of the genus Stachytarpheta, is used in folk medicine. In this paper, we describe, for the first time, 28 secondary metabolites from S. schottiana polar extract, among them iridoids, flavonoids, lignans and phenylethanoids, with the use of LC-HRMS/MS dereplication and molecular networking methodologies. Many of these compounds have not been described yet for the genus Stachytarpheta, like astragalin, taxifolin, lamiide and the lignans secondary metabolites class. Also, in this paper, High Speed Counter-Current Chromatography (HSCCC) isolation and Nuclear Magnetic Resonance (NMR) of two compounds were used to correct a misidentification in the dereplication procedure and to create seeds for molecular networking. Some of the suggested known compounds found in this work have had their biological activities described in the literature, such as the hepatoprotective activity of verbascoside, that matches those already related for the genus Stachytarpheta and for the folk use of Stachytarpheta schottiana itself.

Key words
dereplication; Jurubatiba restinga; LC-MS/MS; molecular networking; Stachytarpheta schottiana

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