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The objective of this study is to describe the separation and identification of one new phenolic and 19 known compounds from <i>Vitex rotundifolia</i>. Their structures were determined based on spectroscopic (NMR, CD, and MS) data analysis or Mosher’s method, and were compared with those reported in the literature. These isolates were then evaluated for their anti-inflammatory and antioxidant activities based on the inhibition of nitric oxide (NO) and interleukin (IL)-8 production in lipopolysaccharide (LPS)-stimulated cells (RAW264.7 and HT-29) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging abilities, respectively. In the NO assay, compounds <b>12</b>–<b>14</b> showed strong inhibition with compounds <b>10</b> and <b>15</b> displaying significant inhibition. In the IL-8 assay, compounds <b>8</b>, <b>9</b>, <b>13</b>, <b>14</b>, <b>19</b>, and <b>20</b> exhibited potential to inhibit IL-8 production and other compounds displayed moderate inhibition. An in silico docking approach also revealed strong binding affinities for protein–ligand complexes of these active compounds against IL-8 production. The docking results were correlated with the experimental data of the IL-8 assay. Thus, these active compounds should be considered as candidates for further in vivo studies. This study implies the potential of new and active chemicals isolated from <i>V</i>. <i>rotundifolia</i> and provides evidence to support the development of active fractions and constituents into functional products targeting inflammatory diseases the future.