Quercetin, Isoquercitrin, and Quercetin‐3‐Rutinoside: Understanding the Pharmacological, Organoleptic, ADME Properties, Human Health Toxicity, Ecological Risk, and Cosmetic Risk of Using Integrative Bioinformatics

Bioactive flavonoids have been presently used from therapeutics to cosmetics. Such bioactive flavonoids are Quercetin and its derivatives, (Isoquercitrin and Quercetin‐3‐rutinoside). The present study evaluated the physicochemical and medicinal chemistry properties of Quercetin, Isoquercitrin, and Quercetin‐3‐rutinoside. It also analyzed the pharmacological and ADMET properties of these three molecules. Pharmacological properties, including compliance with the GSK rule, Pfizer rule, and Lipinski rule, were also evaluated. In the case of Lipinski’s rule of five (Ro5), Quercetin does not violate Ro5. Similarly, Isoquercitrin violates two parameters of Ro5. Again, Quercetin‐3‐rutinoside violates three parameters of Ro5. The study also assessed these three molecules for organoleptic properties, human health toxicity, ecological risk, and cosmetic risk. The human health toxicity study indicated eye irritation might occur when Quercetin may be applied. Similarly, respiratory toxicity might occur in Isoquercitrin and Quercetin‐3‐rutinoside. Finally, the study developed a Molecular Interaction Atlas (MIA) for these three molecules to understand the drug therapeutic target (DTT), drug transporter (DTP), and drug off‐target (DOT). Here, it has been noted that DTT is Acetyl‐CoAb:lyso‐PAF acetyltransferase (LPCAT) for Quercetin. For Isoquercitrin, two DTTs are associated with it: Aldose reductase (AKR1B1) and Angiotensin‐converting enzyme. Similarly, for Quercetin‐3‐rutinoside, DTT was found to be associated with Dihydrodiol dehydrogenase type I (AKR1C3). The study might open potential applications for quick assessment platforms of different flavonoids or other plant‐derived bioactive compounds.