CHEM TCMChem-TCM database gathers 12070 chemical records, constituents of approximately 350 herbs used in traditional Chinese medicine. There are over 9,500 unique molecular records adjusted for overlapping presence in multiple plants and different stereochemistry. Chem-TCM has four parts: chemical identification, botanical information, predicted activity against common Western therapeutic targets, and estimated molecular activity according to traditional Chinese herbal medicine categories. Chemical information Chemical information lists calculated chemical-physical properties, chirality, name, InChI Key, Registry Number, pharmacology (where known), molecular scaffold type and natural product class. There are 10 major phytochemical classes: aliphatics, alkaloids, simple phenolics, lignans, quinones, polyphenols (flavonoids and tannins), and mono-, sesqui-, di-, and triterpenes (including sterols). The distribution of these classes in relation to traditional Chinese medicine profile is delineated with SOM-Ward clustering. (more…)