Page 94 - ITPS-7-1

INNOSC Theranostics and
Pharmacological Sciences Plants immunoactivity: In silico study

Table 1. The values for the chemical descriptors used in the prediction of potential active compound
Compounds Mol. form. Mol. weight nHBA nHBD OB DL Toxicity
Aloesin* C H O 394.37 9 5 0.55 0.33 III
19 22 9
Aloesol* C H O 234.25 4 2 0.55 0.26 III
13 14 4
Aloin* C H O 418.39 3 9 0.55 0.52 III
21 22 9
Rhein* C H O 284.22 6 3 0.55 0.46 II
15 8 6
Steroids* C H O 344.49 3 0 0.55 1.23 III
22 32 3
Thiamin* C H N OS 265.35 3 2 0.55 0.87 III
12 17 4
Xylose* C H O 150.13 5 4 0.55 0.29 IV
5 10 5
Homonataloin* C H O 9 432.42 9 6 0.55 0.35 III
22
24
Beta sitosterol* C H O 414.71 1 1 0.55 0.78 I
29 50
Stigmasterol* C H O 412.69 1 1 0.55 0.62 I
48
29
10-Hydroxyaloin* C H O 434.39 10 8 0.55 0.86 IV
21 22 10
Casanthranol* C H O 10 434.39 10 7 0.55 0.61 III
21
22
Kampferol* C H O 286.24 6 4 0.55 0.5 II
15 10 6
7-hydroxyaloin* C H O 10 434.39 10 8 0.55 0.36 IV
21
22
Folic acid* C H N O 441.4 9 6 0.55 1.09 III
19 19 7 6
Epicatechin* C H O 6 290.27 6 5 0.55 0.64 IV
15
14
(-)-Desoxyaloin* C H O 402.39 8 6 0.55 0.47
21 22 8
L pyroglutamic acid* C H NO 3 129.11 3 2 0.55 0.3 III
7
5
Niacinamide* C H N O 122.12 2 1 0.55 0.37 IV
6 6 2
24-methyldesmosterol** C H O 398.66 1 1 0.55 0.76 II
46
28
27-deoxywithaferin A** C H O 454.6 5 1 0.55 0.29 IV
28 38 5
2,3-didehydrosomnifericin** C H O 7 488.61 7 4 0.55 0.52 III
28
40
Delta-7-alvenasterol** C H O 412.69 1 1 0.55 0.25 III
29 48
Gugglesterone** C H O 2 312.45 2 0 0.55 0.72 III
28
21
Hydrocortisone** C H O 362.46 5 3 0.55 1.67 III
21 30 5
Sominone** C H O 5 458.63 5 3 0.55 0.39 III
28
42
Somniferanolide** C H O 468.58 6 2 0.55 0.19 I
28 36 6
Somniwithanolide** C H O 470.6 6 3 0.55 0.5 III
28 38 6
Withaferin A** C H O 470.6 6 2 0.55 0.37 I
28 38 6
Withanolide G** C H O 454.6 5 2 0.55 0.5 IV
28 38 5
Withanolide Q** C H O 470.6 6 3 0.55 0.75 III
28 38 6
Quercetin** C H O 302.24 7 5 0.55 0.52 II
15 10 7
Somniferine** C H N O 608.68 9 2 0.55 1.09 III
36 36 2 7
Somnifericin** C H O 490.63 7 4 0.55 0.54 III
28 42 7
Dihydrowithaferin A** C H O 472.61 6 2 0.55 0.42 I
28 40 6
Chlorogenic acid** C H O 354.31 9 6 0.55 0.79 III
16 18 9
Notes: *refers to phytocompounds in Aloe barbadensis, while **refers to phytocompounds in Withania somnifera. Toxicity class I to VI ranges from fatal
if swallowed to non-toxic.
Abbreviations: Mol. Form: Molecular formula; Mol. weight: Molecular weight; nHBA: Number of hydrogen bond acceptors; nHBD: Number of
hydrogen bond donors; OB: Oral bioavailability; DL: Drug likeness.
Volume 7 Issue 1 (2024) 5 https://doi.org/10.36922/itps.1076