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Table 2 Total score of CPs docked with GSH-Px and their C log P

From: Design, synthesis, and preliminary biological evaluation of catalpol propionates as antiaging drugs

Number1 Position2 Total_score C log P Position2 Total_score C log P
0 3.75 − 4.38    
1 2′ 4.04 − 3.36 6′ 5.31 − 3.60
3′ 6.16 − 3.00 103 4.98 − 2.95
4′ 5.00 − 4.31 6 4.70 − 2.95
2 4′, 6′ 5.28 − 2.88 4′, 10 5.67 − 2.88
2′, 6′ 4.83 − 2.88 2′, 3′ 5.68 − 2.28
3′, 6′ 5.24 − 2.23 3′, 6 6.14 − 1.57
6′, 103 5.35 − 2.17 3′, 10 6.11 − 1.57
6′, 6 5.93 − 2.17 2′, 10 8.25 − 2.22
3′, 4′ 5.72 − 2.93 2′, 6 5.56 − 2.22
2′, 4′ 7.80 − 2.93 6, 10 5.24 − 1.52
4′, 6 5.24 − 2.88    
3 4′, 6′, 10 6.73 − 1.45 2′, 4′, 6 6.51 − 1.50
3′, 4′, 6′ 6.55 − 1.50 2′, 3′, 4′ 6.73 − 1.55
2′, 4′, 6′ 6.08 − 1.50 3′, 4′, 6 6.38 − 1.50
4′, 6′, 6 7.69 − 1.45 3′, 4′, 10 6.19 − 1.50
3′, 6′, 6 8.33 − 0.80 4′, 6, 10 7.15 − 1.45
3′, 6′, 10 7.65 − 0.80 3′, 6, 10 5.74 − 0.14
2′, 3′, 6′ 6.41 − 1.50 2′, 3′, 6 6.24 − 0.85
2′, 6′, 6 6.96 − 1.45 2′, 3′, 10 6.48 − 0.85
2′, 6′, 10 6.67 − 1.45 2′, 6, 10 6.58 − 0.80
2′, 4′, 10 6.25 − 1.50 6′, 6, 103 7.16 − 0.74
4 2′, 6′, 6, 10 7.25 − 0.02 2′, 4′, 6, 10 6.56 − 0.07
2′, 3′, 4′, 6′ 5.31 − 0.12 3′, 4′, 6, 10 8.06 − 0.07
3′, 4′, 6′, 6 7.45 − 0.07 2′, 3′, 6, 10 7.18 0.58
3′, 4′, 6′, 10 9.19 − 0.07 2′, 4′, 6′, 6 6.62 − 0.07
2′, 3′, 6′, 10 7.15 − 0.07 2′, 4′, 6′, 10 8.15 − 0.07
2′, 3′, 6′, 6 5.92 − 0.07 4′, 6′, 6, 103 7.34 − 0.01
2′, 3′, 4′, 6 5.46 − 0.12 3′, 6′, 6, 10 6.35 0.64
2′, 3′, 4′, 10 7.36 − 0.12    
5 2′, 3′, 6′, 6, 10 7.90 1.36 2′, 4′, 6′, 6, 10 8.02 1.36
2′, 3′, 4′, 6′, 6 7.38 1.31 2′, 3′, 4′, 6, 10 7.89 1.31
2′, 3′, 4′, 6′, 10 9.00 1.31 3′, 4′, 6′, 6, 103 7.97 1.36
6 2′, 3′, 4′, 6′, 6, 10 9.88 2.74    
  1. 1Number of propionylated hydroxyl groups in CP
  2. 2Positions of propionylated hydroxyl groups in CP
  3. 3The isomer with minimum molecular energy