Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds
Abstract
:Introduction
Experimental
No | Name | Code | Set** | R1 | R2 | R3 | R4 | R5 | R6 | R7 | R8 | Antioxidant activity (%) |
---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | kaempferol | kl | 1 | OH | OH | OH | H | H | H | OH | H | 65.3 |
2 | galangin | gl | 2 | OH | OH | OH | H | H | H | H | H | 64.9 |
3 | quercetin | qu | 1 | OH | OH | OH | H | H | OH | OH | H | 63.6 |
4 | robinetin | ro | 1 | OH | H | OH | H | H | OH | OH | OH | 61.7 |
5 | fisetin | fi | 1 | OH | H | OH | H | H | OH | OH | H | 61.6 |
6 | kaempferide | kd | 1 | OH | OH | OH | H | H | H | OMe | H | 60.0 |
7 | 3-hydroxy-flavone | h3 | 1 | OH | H | H | H | H | H | H | H | 59.4 |
8 | laricytrin | la | 2 | OH | OH | OH | H | H | OH | OH | OMe | 28.5 |
9 | laricytrin 3’- O-glucoside | l3 | 1 | OH | OH | OH | H | H | O-glu* | OH | OMe | 26.2 |
10 | myricetin | my | 1 | OH | OH | OH | H | H | OH | OH | OH | 18.4 |
11 | 3,5,7,3’,4’,5’-hexamethoxy-flavone | hm | 1 | OMe | OMe | OMe | H | H | OMe | OMe | OMe | 2.6 |
12 | 3,5,7,3’,4’-pentamethoxy-flavone | pm | 2 | OMe | OMe | OMe | H | H | O-glu | OMe | OH | 1.1 |
13 | larycitrin 3,3’- O-diglucoside | ld | 2 | O-glu | OH | OH | H | H | OH | OH | OMe | 1.1 |
14 | quercetin 3- O-glucoside-7-O-rhamnoside | qg | 1 | O-glu | OH | O-rha* | H | H | O-glu | OH | H | -6.2 |
15 | laricyrin 3,7,3’- O-triglucoside | lt | 1 | O-glu | OH | O-glu | H | H | OH | OH | OMe | -6.2 |
16 | rutin | ru | 1 | O-rut* | OH | OH | H | H | H | OH | H | -10.2 |
17 | morin | mo | 1 | OH | OH | OH | H | OH | H | OH | H | 63.5 |
18 | flavone | fl | 1 | H | H | H | H | H | H | H | H | -1.5 |
19 | 5-hydroxy-flavone | h5 | 2 | H | OH | H | H | H | H | H | H | -4.0 |
20 | 7-hydroxy-flavone | h7 | 1 | H | H | OH | H | H | H | H | H | 0.0 |
21 | chrysin | cr | 2 | H | OH | OH | H | H | H | H | H | -20.8 |
22 | 8-methoxy-flavone | m8 | 2 | H | H | OMe | H | H | H | H | H | -29.2 |
23 | apigenin 8- C-glucoside | a8 | 1 | H | OH | OH | glu | H | H | OH | H | -29.6 |
24 | luteolin 7- O-glucoside | lu | 2 | H | OH | O-glu | H | H | OH | OH | H | -25.3 |
No | Name | Code | Set** | R1 | R2 | R3 | R4 | R5 | Antioxidant activity |
---|---|---|---|---|---|---|---|---|---|
25 | flavanone | fn | 1 | H | H | H | H | H | -23.0 |
26 | naringin | nh | 1 | H | OH | O-neohesp* | H | OH | 47.4 |
27 | hesperitin | he | 2 | H | OH | OH | OH | OMe | 4.7 |
28 | fustin | fu | 1 | OH | H | OH | OH | OH | -23.4 |
29 | taxifolin | ta | 1 | OH | OH | OH | OH | OH | -16.8 |
No | Name | Code | Set** | R1 | R2 | R3 | Antioxidant activity |
---|---|---|---|---|---|---|---|
30 | GB-1 | gb | /1 | OH | OH | H | -30.1 |
31 | GB-1a | ga | /2 | H | OH | H | -16.9 |
No | Name | Code | Set** | R1 | R2 | R3 | Antioxidant activity |
---|---|---|---|---|---|---|---|
32 | daidzein | da | 1 | H | OH | OH | 32.9 |
33 | formononetin | fm | 1 | H | OH | OMe | -20.4 |
34 | genistein | ge | 1 | OH | OH | OH | -24.6 |
35 | biochanin A | bi | 2 | OH | OH | OMe | -20.4 |
No | Name | Code | Set | Antioxidant activity |
---|---|---|---|---|
36 | coumestrol | cu | 1 | 38.7 |
Results and Discussion
Antioxidant activity | Antioxidant activity | ||||
---|---|---|---|---|---|
Code | Experimental | Predicted | Code | Experimental | Predicted |
a8 | -29.6 | 53.3 | hm | 2.6 | 22.7 |
bi | -20.4 | -30.1 | kd | 60.0 | 48.1 |
cr | -20.8 | -0.2 | kl | 65.3 | 8.1 |
cu | 38.7 | -21.3 | la | 28.5 | 61.8 |
da | 32.9 | -4.3 | l3 | 26.2 | -7.8 |
fi | 61.6 | 57.7 | ld | 1.1 | 54.8 |
fl | -1.5 | 19.8 | lt | -6.2 | -7.4 |
fn | -23.0 | -1.9 | lu | -25.3 | -23.2 |
fm | -20.4 | 2.9 | m8 | -29.2 | -26.7 |
fu | -23.4 | 61.1 | mo | 63.5 | 65.8 |
gl | 64.9 | 59.8 | my | 18.4 | 22.7 |
gb | -30.1 | 22.0 | nh | 47.4 | 48.1 |
ga | -16.9 | 24.2 | pm | 1.1 | 8.1 |
ge | -24.6 | -15.5 | qu | 63.6 | 61.8 |
he | 4.7 | -5.9 | qg | -6.2 | -7.8 |
h3 | 59.4 | 6.1 | ro | 61.7 | 54.8 |
h5 | -4.9 | -26.7 | ru | -10.2 | -7.4 |
h7 | 0.0 | 65.8 | ta | -16.8 | -23.2 |
Conclusions
Acknowledgements
References
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Farkas, O.; Jakus, J.; Héberger, K. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds. Molecules 2004, 9, 1079-1088. https://doi.org/10.3390/91201079
Farkas O, Jakus J, Héberger K. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds. Molecules. 2004; 9(12):1079-1088. https://doi.org/10.3390/91201079
Chicago/Turabian StyleFarkas, Orsolya, Judit Jakus, and Károly Héberger. 2004. "Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds" Molecules 9, no. 12: 1079-1088. https://doi.org/10.3390/91201079