Modern MS 2 annotation techniques keep improving and allow accurate annotation of an increasing number of features . With these improvements, dozens to hundreds of potential structures are putatively annotated in each extract, allowing switching from an extract library to a virtual chemical compound library perspective. The annotations can be used to look for structures or sub-structures of interest in one or multiple extracts, which can then be fractionated to obtain the pure compound(s) of interest and confirm or infirm its structural annotation . Such an approach is particularly interesting in drug discovery efforts to target potential analogs of compounds with promising activity. By standardizing the chemical information and integrating Wikidata and ChEMBL compounds' bioactivity information, the ENPKG workflow allows fast retrieval of both confidently annotated compounds and compounds with reported activity. In addition, it can also take advantage of the federated query mechanism through the SACHEM chemical structural similarity cartridge, on available Wikidata structures . As an illustration, we report the isolation and characterization of a triterpenoid quinone methide, 11β-hydroxypristimerin (3), and its in vitro activity against L. donovani.