Comparative Assessment of Three Medicinal Plants against Diabetes and Oxidative Stress Using Experimental and Computational Approaches
Table 6
ADME property prediction of major compounds of EEMC, METT, and MEAC by using Swiss ADME online tool.
Sample
Compound
Lipinski’s rules
Lipinski’s violations ≤1
Veber’s rules
MW (g/mol) <500
HBA <10
HBD ≤10
Molar refractivity (40–130)
NRB ≤10
TPSA ≤140
EEMC
Crassifoside A
474.41
11
8
0.10
116.06
2
5
197.37
Breviscaside A
480.46
11
8
−0.10
115.61
2
5
189.53
Crassifogenin C
348.30
8
6
0.54
84.81
1
5
150.98
Crassifoside D
478.45
11
9
−0.62
116.28
2
4
200.53
Curcapital
310.26
6
4
1.97
84.71
No
1
111.13
Isocurculigine
496.46
12
9
−0.65
118.34
2
9
217.60
METT
Cyclotricuspidoside A
845.09
16
11
1.08
210.07
3
13
276.52
Cyclotricuspidoside C
861.02
17
12
0.31
211.24
3
13
296.75
Stigmast-7-en-3β-ol
414.71
1
1
7.18
133.23
1
6
20.23
α-Spinasterol
412.69
1
1
6.88
132.75
No
5
20.23
3-o-β-D-glucopyranoside
574.83
6
4
−2.20
165.14
2
8
99.38
Glyceryl 1 palmitate
330.50
4
2
4.64
97.06
No
18
66.76
MEAC
Stigmasterol
412.69
1
6
6.96
132.75
No
5
20.23
β-sitosterol
414.71
1
1
7.19
133.23
No
6
20.23
Campesterol
400.68
1
1
6.90
128.42
No
5
20.23
1,3,5-Benzenetriol
126.11
3
3
2.50
32.51
No
0
60.69
Vitamin E acetate
472.74
3
0
8.57
148.75
1
14
35.53
Squalene
410.72
0
0
9.80
143.48
1
15
0.00
MW: molecular weight; HBA: hydrogen bond acceptor; HBD: hydrogen bond donor; lipophilicity (expressed as ) and molar refractivity. NRB: number of rotatable bonds; TPSA: topological surface area; EEMC: ethanol extract of M. capitulata; METT: methanol extract of T. tricuspidata; MEAC: methanol extract of A. campanulatus.
