Elucidation of antioxidant properties of wood bark derived saturated diarylheptanoids: A comprehensive (DFT-supported) understanding

The joined experimental, theoretical and in vivo studies showed the high potential of bark derived saturated diarylheptanoids, namely 1,7-bis-(3,4-dihydroxyphenyl)-heptan-3-one-5-O-d-xylopyranoside (oregonin) and 1,7-bis-(3,4-dihydroxyphenyl)-3-hydroxyheptane-5-O-β-d-xylopyranoside as antioxidants. Thermodynamic descriptors mainly O-H bond dissociation enthalpies establish a clear structure-activity relationship.82