|
Compound
|
Pubchem ID
|
HIA
|
BBB
|
MW
|
AlogP
|
H-BA
|
H-BD
|
q value
|
Structure
|
Herb
|
Contents
|
PMID
|
|---|
|
Ferulic acid
|
445858
|
0.96
|
0.60
|
194.19
|
1.5
|
3
|
2
|
6.76E-03
|
|
DG; CX; FL
|
0.25
|
29896095
|
|
Atractylenolide I
|
5321018
|
0.99
|
0.97
|
230.31
|
3.51
|
2
|
0
|
9.72E-03
|
|
BZ
|
0.04
|
N/A
|
|
Ligustilide
|
5319022
|
1
|
0.99
|
190.24
|
2.87
|
2
|
0
|
6.76E-03
|
|
DG; CX
|
2.54
|
29163135
|
|
Tetramethylpyrazine
|
14296
|
0.99
|
1
|
136.2
|
1.71
|
2
|
0
|
9.72E-04
|
|
CX
|
N/A
|
28633346
|
|
Senkyunolide I
|
11521428
|
0.94
|
0.81
|
224.26
|
1.04
|
4
|
2
|
6.76E-03
|
|
CX
|
0.9
|
N/A
|
|
Senkyunolide A
|
3085257
|
1
|
0.99
|
192.26
|
2.75
|
2
|
0
|
3.68E-02
|
|
DG; CX
|
2.14
|
N/A
|
|
Gallic acid
|
370
|
0.78
|
0.53
|
170.12
|
0.5
|
4
|
4
|
1.36E-04
|
|
CX; BS; FL
|
0.48
|
30447302
|
|
3-butylphthalide
|
61361
|
1
|
0.99
|
190.24
|
3.09
|
2
|
0
|
6.76E-03
|
|
DG; CX
|
0.35
|
28587340
|
|
Z-butylidenephthalide
|
642376
|
1
|
0.99
|
188.23
|
3
|
2
|
0
|
6.76E-03
|
|
DG; CX
|
0.16
|
25735452
|
- Note: the q values indicate the significance between compounds and AD calculated by the network statistical model; the values of HIA (Human Intestinal Absorption) and BBB (Blood Brain Barrier) refer to the positive probability predicted by ADMET Simulator [36]; the contents refer to contents (mg/g) of each compound in DSS extract determined by HPLC analysis [34]; the PMID links to the published anti-AD literature of each compound; MW: Molecular Weight; H-BA: H-Bond Acceptor; H-BD: H-Bond Donor
