The article reviews the development and applications of natural products from herbal medicine (NPHM) in the self-assembly of advanced bioactive materials. NPHM, derived from renewable resources, have shown promise in overcoming the limitations of traditional drug monomers, such as low solubility and bioavailability. The review highlights the advantages of NPHM-based supramolecular bioactive materials, including enhanced solubility, stability, and controlled drug release. It also discusses the unique self-assembly strategies of seven major classes of NPHM, such as polyphenols, quinones, monosaccharides, saponins, alkaloids, phytosterols, and terpenoids. Each class is analyzed based on its structural features and the specific self-assembly mechanisms that drive their formation into various supramolecular structures, including nanoparticles, micelles, and gels. The article emphasizes the potential of these materials in biomedical applications, such as drug delivery, tissue engineering, and disease treatment, while also addressing the challenges and future directions in this field.The article reviews the development and applications of natural products from herbal medicine (NPHM) in the self-assembly of advanced bioactive materials. NPHM, derived from renewable resources, have shown promise in overcoming the limitations of traditional drug monomers, such as low solubility and bioavailability. The review highlights the advantages of NPHM-based supramolecular bioactive materials, including enhanced solubility, stability, and controlled drug release. It also discusses the unique self-assembly strategies of seven major classes of NPHM, such as polyphenols, quinones, monosaccharides, saponins, alkaloids, phytosterols, and terpenoids. Each class is analyzed based on its structural features and the specific self-assembly mechanisms that drive their formation into various supramolecular structures, including nanoparticles, micelles, and gels. The article emphasizes the potential of these materials in biomedical applications, such as drug delivery, tissue engineering, and disease treatment, while also addressing the challenges and future directions in this field.