Dillenia ovata Wall. ex Hook. f. et Thomson (DOWHT)- an indigenous medicinal plant collected in the Central Highland of Vietnam has been utilized by medical folks for ages. However, almost related scientific evidence still has not been clarified. This study aimed to report the phytochemical profiles and novel potent bio-functions of DOWHT. The testing bioactivities of different parts used of DOWHT indicated this herbal demonstrated moderated inhibition against α-amylase and α-glucosidase while it showed potent antioxidant and anti-acetylcholinesterase (AChE). Of these, the inhibition against the key enzymes targeting anti-diabetes and Alzheimer's disease was notably reported for the first time. The phytochemical profiles of all the parts used of DOWHT were investigated via GCMS and UHPLC analysis. Totally, 46 compounds, including 30 volatiles (compounds 1-30) and 16 phenolics (compounds 31-46) were newly identified from DOWHT extracts. In this work, various volatiles and phenolics were newly found in this herbal species. In the docking study, some major phenolics including Epigallocatechin gallate (34), Epicatechin gallate (36), Vitexin (37), and Apigetrin (41) possess DS values (-12.5 to -13.3 kcal/mol) better than Berberine chloride (-12.1 kcal/mol). Moreover, almost tested metabolites comply with the drug-likeness properties of Lipkin's rules prediction and non-toxicity via the ADMET test. The results suggest the herb DOWHT may be a potential source for drug discovery and these in silico results may be good reference information for further in vitro and in vivo experiments.
