Table 2.
Details of active compounds in Prunella vulgaris L
| No | Mol ID | Molecule name | OB (%) | DL | PubChem CID | SMILES | Interaction |
|---|---|---|---|---|---|---|---|
| 1 | MOL000358 | Beta-sitosterol | 36.91 | 0.75 | 222284 | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C | 44 |
| 2 | MOL000422 | Kaempferol | 41.88 | 0.24 | 5280863 | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O | 104 |
| 3 | MOL004355 | Spinasterol | 42.98 | 0.76 | 5281331 | CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C | 58 |
| 4 | MOL000449 | Stigmasterol | 43.83 | 0.76 | 5280794 | CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C | 41 |
| 5 | MOL004798 | Delphinidin | 40.63 | 0.28 | 128853 | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O | 104 |
| 6 | MOL000006 | Luteolin | 36.16 | 0.25 | 5280445 | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O | 104 |
| 7 | MOL006767 | Vulgaxanthin-I | 56.14 | 0.26 | 5281217 | C1C(N=C(C=C1C=CNC(CCC(=O)N)C(=O)O)C(=O)O)C(=O)O | 1 |
| 8 | MOL006772 | Poriferasterol monoglucoside_qt | 43.83 | 0.76 | N/A | CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C | 48 |
| 9 | MOL006774 | Stigmast-7-enol | 37.42 | 0.75 | 12315384 | CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C | 56 |
| 10 | MOL000737 | Morin | 46.23 | 0.27 | 5281670 | C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O | 104 |
| 11 | MOL000098 | Quercetin | 46.43 | 0.28 | 5280343 | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O | 104 |
OB oral bioavailability, DL drug-likeness