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. 2011 Sep 28;16(10):8257–8272. doi: 10.3390/molecules16108257

Table 4.

The experimental and prediction vasorelaxant activities of flavonoids 1-3, 10a,b, 11c-e and 12-38 used in the established QSAR model.

graphic file with name molecules-16-08257-i001.jpg

Cmpd. R1 R2 Exp. activities Pred. Res. Ref.
EC50(μM) p(EC50) pEC50(μM)
1 a 5,7-diOH-8-prenyl 2',4'-diOH 9.3 5.032 4.977 0.055 [16]
2 6-OH-8-allyl 4'-Cl 4.6 5.337 4.976 0.361 [14]
3 3-allyl-4,6-diOH 4'-OH 24.0 4.620 4.841 −0.221 [15]
10a / / 7.6 5.119 5.245 −0.126 /
10b / / 13.7 4.863 4.260 0.603 /
11c / / 19.9 4.762 4.796 −0.034 /
11d / / 78.7 4.104 4.048 0.056 /
11e / / 53.5 4.272 4.592 −0.32 /
12 5,7-diOH 3'-Br 42.4 4.373 4.372 0.001 [14]
13 5,7-diOH 3',4'-OCH2O- 20.1 4.697 4.688 0.009 [14]
14 6-OH-8-allyl 4'-OH 34.5 4.991 5.024 −0.033 [14]
15a 5,7-diOH-8-allyl 3'-OH 37.0 4.432 4.219 0.213 [14]
16 5,7-diOH-8-allyl 4'-OH 32.1 4.493 4.632 −0.139 [14]
17 7-OH-8-allyl 3',4'-OCH2O- 9.4 5.027 4.558 0.469 [14]
18 7-OH-8-allyl 4'-OH 26.9 4.570 4.295 0.275 [14]
19 7-OH-8-allyl 4'-Cl 142 3.848 3.858 −0.01 [14]
20a 5,7-diOH-8-prenyl 3',4'-OCH2O- 13.2 4.879 4.837 0.042 [19]
21 5,7-diOH-8-prenyl 3',4',5'-triMeO- 24.8 4.606 4.636 −0.03 [19]
22 5,7-diOH-8-prenyl 3'-MeO-4'-OH 101 3.996 4.221 −0.225 [19]
23a 5,7-diOH-8-prenyl 3'-Br 15.6 4.807 4.680 0.459 [19]
24 5,7-diOH-8-prenyl 4'-OH 72.7 4.138 4.389 −0.251 [16]
25a 4,6-diOH 3'-Br 21.3 4.672 4.789 −0.117 [14]
26a 4,6-diOH 3',4'-OCH2O- 22.5 4.648 4.919 −0.271 [14]
27 3-allyl-4-OH 4'-OH 89.1 4.050 3.937 0.113 [14]
28 3-prenyl-4,6-diOH 3',4'-OCH2O- 42.1 4.376 4.184 0.192 [19]
29a 3-prenyl-4-OH 4'-OH 102 3.991 4.116 −0.125 [15]
30 4-OH-5-prenyl 3'-OH 123 3.910 3.943 −0.033 [15]
31a 4-OH-5-prenyl 2', 4'-diOH 10.7 4.971 4.937 0.034 [15]
32 5,7-diOH 3'-Br 36.8 4.434 4.389 0.045 [14]
33 7-OH 3',4'-OCH2O- 81.7 4.088 4.065 0.023 [14]
34 5,7-diOH-8-prenyl 3'-Br 959 3.018 3.266 −0.248 [19]
35 5,7-diOH-8-prenyl 3',4',5'-triMeO- 643 3.192 3.175 0.017 [19]
36 5,7-diOH-8-prenyl 3'-MeO-4'-OH 493 3.307 3.399 −0.092 [19]
37 5,7-diOH-8-prenyl 2',4'-diOH 176 3.754 3.744 0.01 [16]
38 6-OH-8-allyl 4'-OH 51.3 4.290 3.399 0.891 [14]

a The compounds were used as test set.