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. “Highly distinctive patterns of association between phytochemical class and TCM profile were revealed, suggesting that a strong phytochemical basis underlies the traditional language of Chinese medicine.” – J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t Botanical information Botanical information provides plants’ Botanical name (Latin binomial) and pharmaceutical names along with Chinese herb name, Pinyin. Plant part used in Traditional Chinese Medicine is specified. Western Molecular Targets Predicted activities for each molecular record cover 41 therapeutically significant targets in Western medicine Traditional Chinese Medicine Categories Assessment of molecular activity according to 26 traditional Chinese medicine categories Approximate Western equivalent for TCM categories is listed along with signs and symptoms/conditions in Table 1 in J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t

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