UPLC–ESI–QTOF–MS profiling, antioxidant, antidiabetic, antibacterial, anti-inflammatory, antiproliferative activities and in silico molecular docking analysis of Barleria strigosa

Chemical and Biological Technologies in Agriculture

Table 7 Details of physicochemical parameters evaluated through in silico studies

Sr No	Compound	Physicochemical properties						Water solubility
		Hydrogen bond donor	Hydrogen bond acceptor	Molecular weight g/mol	Lipophilicity	Molar refractivity	Lipinski violation	Class
		Hydrogen bond donor	Hydrogen bond acceptor	Molecular weight g/mol	Lipophilicity	Molar refractivity	Lipinski violation	ESOL	Ali	Silicos-IT
1	(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside	4	7	370.44	2.31	95.03	0	Very soluble	Soluble	Soluble
2	(5a,8b,9b)-5,9-Epoxy-3,6-megastigma	1	2	208.30	2.25	61.45	0	Soluble	Soluble	Soluble
3	Ixocarpalactone A	4	8	504.61	2.86	130.33	1	Moderately soluble	Moderately soluble	Soluble
4	Plumerubroside	6	12	510.49	3.03	121.89	3	Soluble	Soluble	Soluble
5	Isoferulic acid	2	4	194.18	1.79	51.63	0	Soluble	Soluble	Soluble