Table 4.
The 46 bioactive components of SWT.
| Herb | Compound | PubChem CID |
LibDock score | Target protein |
|---|---|---|---|---|
| Shudi | Catalpol | 91520 | 130.006 | 1QKM |
| Catalpol | 91520 | 127.034 | 1X7R | |
| Catalpol | 91520 | 119.571 | 3ERD | |
| Catalpol | 91520 | 120.630 | 4J24 | |
| Isoacteoside | 6476333 | 176.387 | 4RLL | |
| Isoacteoside | 6476333 | 136.387 | ISGO | |
| Leucosceptoside A | 10394343 | 134.596 | ISGO | |
| aucubin | 91458 | 119.278 | 3ERD | |
| Cistanoside F | 44429870 | 143.468 | 1QKT | |
| Cistanoside F | 44429870 | 127.692 | ISGO | |
| Melittoside | 11968737 | 151.290 | 4X1F | |
| Acteoside | 5281800 | 178.203 | 4RLL | |
| Acteoside | 5281800 | 150.245 | ISGO | |
| Martynoside | 44429856 | 148.239 | ISGO | |
| Forsythoside A | 45358127 | 178.534 | 4RLL | |
| Forsythoside A | 45358127 | 146.041 | ISGO | |
| Ajugoside | 179611 | 119.032 | 4J24 | |
| Jioglutoside B | 11968648 | 140.384 | 4X1F | |
| Jioglutoside B | 11968648 | 123.671 | ISGO | |
| Jioglutoside A | 11968647 | 116.065 | 3ERD | |
| Jionoside D | 9895632 | 130.081 | ISGO | |
| Echinacoside | 5281771 | 134.559 | ISGO | |
| Dihydrocatalpol | 5705531 | 128.987 | 1QKM | |
| Glutinoside | 24884124 | 131.718 | 1X7R | |
| Glutinoside | 24884124 | 122.022 | 3ERD | |
| Rehmannioside C | 6325883 | 149.106 | 1QKT | |
| Rehmannioside C | 6325883 | 137.092 | 4J24 | |
| Rehmannioside C | 6325883 | 153.335 | 4X1F | |
| Rehmannioside C | 6325883 | 135.653 | ISGO | |
| Rehmannioside B | 6325882 | 145.167 | 1QKT | |
| Rehmannioside B | 6325882 | 143.713 | 4X1F | |
| Rehmannioside B | 6325882 | 126.837 | ISGO | |
| Rehmannioside A | 86287413 | 142.582 | 1QKT | |
| Rehmannioside A | 86287413 | 138.007 | 4X1F | |
| Rehmannioside A | 86287413 | 138.555 | ISGO | |
| Daucosterol | 5742590 | 138.157 | 4X1F | |
| Daucosterol | 5742590 | 135.135 | ISGO | |
| Geniposide | 107848 | 129.014 | 1X7R | |
| Forsythiaside | 5281773 | 177.534 | 4RLL | |
| Forsythiaside | 5281773 | 148.451 | ISGO | |
| 8-Epiloganic acid | 158144 | 128.867 | 1X7R | |
| 8-Epiloganic acid | 158144 | 121.873 | 3ERD | |
| sec-Hydroxyaeginetic acid | 15693867 | 129.657 | 1QKM | |
| sec-Hydroxyaeginetic acid | 15693867 | 139.930 | 1QKT | |
| sec-Hydroxyaeginetic acid | 15693867 | 119.597 | 3ERD | |
| sec-Hydroxyaeginetic acid | 15693867 | 119.688 | 4J24 | |
| sec-Hydroxyaeginetic acid | 15693867 | 177.998 | 4RLL | |
| sec-Hydroxyaeginetic acid | 15693867 | 149.140 | 4X1F | |
| sec-Hydroxyaeginetic acid | 15693867 | 149.648 | ISGO | |
|
| ||||
| Danggui | Orientin | 5281675 | 126.131 | 4J24 |
| Orientin | 5281675 | 128.047 | ISGO | |
| Trigalacturonic acid | 3641243 | 141.911 | 4X1F | |
| Sphingomyelin | 52931203 | 121.153 | 3ERD | |
| Daucosterol | 5742590 | 138.157 | 4X1F | |
| Daucosterol | 5742590 | 135.135 | ISGO | |
| Senkyunolide | 91731751 | 170.306 | 4RLL | |
| 1,1,5-Trimethyl-2-formyl- cyclohea-2,5-diene-4-one |
None | 140.619 | 1QKT | |
| 1,1,5-Trimethyl-2-formyl- cyclohexa-2,5-diene-4-one |
None | 142.328 | 2GPP | |
| 1,1,5-Trimethyl-2-formyl- cyclohexa-2,5-diene-4-one |
None | 123.128 | 4J24 | |
| 1,1,5-Trimethyl-2-formyl- cyclohexa-2,5-diene-4-one |
None | 126.443 | ISGO | |
| 1,1,5-Trimethyl-2-formyl- cyclohexa-2,5-diene-4-one |
None | 125.665 | ISGO | |
|
| ||||
| Chuanxiong | Heptadecanoic acid | 10429233 | 127.735 | 1X7R |
| Heptadecanoic acid | 10429233 | 124.190 | 4J24 | |
| Butyraldehyde | 14900 | 122.060 | 3ERD | |
| Daucosterol | 5742590 | 138.157 | 4X1F | |
| Daucosterol | 5742590 | 135.135 | ISGO | |
| Methyl 3,4-dimethylbenzoate | 7852 | 140.619 | 1QKT | |
| Methyl 3,4-dimethylbenzoate | 7852 | 123.128 | 4J24 | |
| Methyl 3,4-dimethylbenzoate | 7852 | 125.665 | ISGO | |
|
| ||||
| Baishao | Paeonianin E | 44256843 | 141.990 | ISGO |
| Peonin | 44253993 | 135.516 | 4X1F | |
| Peonin | 44253993 | 124.317 | ISGO | |
| Stigmasterol Glucoside | 6440962 | 134.691 | ISGO | |
| Paeonoside | 52952637 | 172.449 | 4RLL | |
| Paeonoside | 52952637 | 133.551 | ISGO | |
| Paeoniflorin | 442534 | 149.657 | 1QKT | |
| Paeoniflorin | 442534 | 126.988 | 1X7R | |
| Paeoniflorin | 442534 | 122.872 | 4J24 | |
| Paeoniflorin | 442534 | 138.060 | 4X1F | |
| Oxypaeoniflorin | 429559 | 146.127 | 1QKT | |
| Oxypaeoniflorin | 429559 | 141.528 | 4X1F | |
| Methyl linolelaidate | 5362793 | 116.328 | 3ERD | |
| Galloylpaeoniflorin | 46882879 | 137.131 | ISGO | |
| Dotriacontane | 11008 | 127.379 | ISGO | |
| Acetytastragaloside | 5282102 | 129.735 | ISGO | |
| Albiflorin | 162355 | 143.965 | 1QKT | |
| 1,2,3,6-Tetragalloylglucose | 73178 | 137.874 | ISGO | |