Table 2. Identity and binding affinity of the top three compounds from A. sativum with control resveratrol.
|
IUPAC Name |
Molecular Weight (g/mol) |
Chemical Structure (2D) |
Binding Affinity (Docking Score) |
||
|
CID 4970 Protopine |
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo [15.7.0.04,12.06,10.018,22] tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one |
353.37 |
C20H19NO5
|
|
-9.4 |
|
CID 92782 Gibberellin A7 |
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo [9.3.2.15,8.01,10.02,8] heptadec-13-ene-9-carboxylic acid |
330.37 |
C19H22O5
|
|
-8.0 |
|
CID 6466 Gibberellic acid |
(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno[1,2-b]furan-4-carboxylic acid |
346.37 |
C19H22O6
|
|
-7.4 |
|
CID 445154 Resveratrol (Control) |
5-[(E)-2-(4-hydroxyphenyl)ethenyl] benzene-1,3-diol |
228.24 |
C14H12O3 |
|
-7.4 |
