Isolation, Bioactivity, and Molecular Docking of a Rare Gastrodin Isocitrate and Diverse Parishin Derivatives from Gastrodia elata Blume

Gastrodia elata Blume (G. elata) is a well-known medicine food homology plant widely used in treating neurological disorders such as Alzheimer’s disease (AD). Here, undiscovered gastrodin derivatives were systematically studied. Seven novel gastrodin derivatives (<b>1</b>–<b>7</b>), including a unique gastrodin isocitrate (<b>1</b>) and six differently substituted parishin derivatives (<b>2</b>–<b>7</b>), were isolated. Structural identification was mainly based on 1D and 2D NMR data, high-resolution ESI-MS data, and HPLC analysis. Notably, the stereochemistry of <b>1</b> was further elucidated by ECD calculations. Compounds <b>1</b> and <b>6</b> showed neuroprotective effects on the H₂O₂-induced PC12 cell injury model. Molecular docking analysis exhibited that <b>1</b> and <b>6</b> had good affinities with three popular AD-related targets. These findings not only enriched the chemical diversity but also revealed potential active components in G. elata.