Chemometric Analysis Applied To A Chemophenetics Approach In Simaroubaceae Family: The Relevance Of Alkaloids And Quassinoids

Simaroubaceae family belongs to the order Sapindales, which in turn is part of Eurosides II (APG IV). It consists of 23 genera: Ailanthus; Amaroria; Brucea; Castela; Eurycoma; Gymnostemon; Hannoa; Holacantha; Homalo-lepsis; Iridosma; Laumoniera; Leitneria; Nothospondias; Odyendeya; Perriera; Picrasma; Picrolemma; Pierreo-dendron; Quassia; Samadera; Simaba; Simarouba; Soulamea. Over the years, the classification of Simaroubaceae has changed and there is still a lot to evolve in this direction since there are still not many studies on some of its genera. In this sense, the present work discusses the chemistry of Simaroubaceae through the micromolecular chemical data, evolutionary indexes and chemometric analysis in order to assess affinities between its genera. The chemistry of this family is diverse and includes quassinoids, alkaloids, triterpenes, flavonoids, simple phe-nolics, coumarins, lignans and quinones. In addition to presenting specificity, quassinoids and alkaloids are prevalent among the substances already identified in the family and can be considered the chemical markers of it. Quassionoids are degraded triterpenes and can be classified as c25, c22, c20, c 19 and c18; c20 being the most common type in the family. The alkaloids already isolated in Simaroubaceae are predominantly beta-carboline and canthinone, both originating from the amino acid tryptophan. The evolutionary indexes calculated for the chemical markers showed great variation between the genera of Simaroubaceae and showed no correlation among them. The chemometric analysis positioned Simaroubaceae close to Rutaceae within the order Sapindales and, among the genera, alkaloids and quassinoids were very important for their distribution in Simaroubaceae considering the evolutionary proximity, corroborating their selection as chemical markers.