BioMed Research International / 2022 / Article / Tab 1 / Research Article
A Network Pharmacology-Based Study on the Mechanism of Dibutyl Phthalate of Ocimum basilicum L. against Alzheimer’s Disease through the AKT/GSK-3β Pathway Table 1 Screening of candidate components of OBL.
Compounds Canonical SMILES Gastrointestinal absorption Lipinski violation Bioavailability Drug-likeness weight Reference Geraniol CC(=CCCC(=CCO)C)C High 0 0.55 0.617 [1 , 4 ] β -CitronellolCC(CCC=C(C)C)CCO High 0 0.55 0.606 [1 ] Nerol CC(=CCCC(=CCO)C)C High 0 0.55 0.617 [1 , 4 ] Nerolidol CC(=CCCC(=CCCC(C)(C=C)O)C)C High 0 0.55 0.626 [1 , 4 , 5 ] Linalool CC(=CCCC(C)(C=C)O)C High 0 0.55 0.617 [1 , 4 ] Nonanoic acid CCCCCCCCC(=O)O High 0 0.85 0.617 [1 , 5 ] P-coumaric acid C1 = CC(=CC=C1C=CC(=O)O)O High 0 0.85 0.654 [1 ] Carvone CC1 = CCC(CC1 = O)C(=C)C High 0 0.55 0.525 [1 ] Piperitone CC1 = CC(=O)C(CC1)C(C)C High 0 0.55 0.564 [1 , 5 ] β -IononeCC1 = C(C(CCC1)(C)C)C=CC(=O)C High 0 0.55 0.613 [1 , 5 ] Estragole COC1 = CC=C(C=C1)CC=C High 0 0.55 0.599 [1 , 2 ] Quercetin C1 = CC(=C(C=C1C2 = C(C(=O)C3 = C(C=C(C=C3O2)O)O)O)O)O High 0 0.55 0.506 [1 , 5 ] Kaempferol C1 = CC(=CC=C1C2 = C(C(=O)C3 = C(C=C(C=C3O2)O)O)O)O High 0 0.55 0.637 [1 , 5 ] Norpseudoephedrine CC(C(C1 = CC=CC=C1)O)N High 0 0.55 0.656 [2 ] Eucalyptol CC1(C2CCC(O1)(CC2)C)C High 0 0.55 0.519 [2 , 4 , 6 ] Isoborneol CC1(C2CCC1(C(C2)O)C)C High 0 0.55 0.565 [2 ] Bornyl acetate CC(=O)OC1CC2CCC1(C2(C)C)C High 0 0.55 0.634 [2 , 4 ] Methyleugenol COC1 = C(C=C(C=C1)CC=C)OC High 0 0.55 0.660 [2 ] (-)-Norephedrine CC(C(C1 = CC=CC=C1)O)N High 0 0.55 0.656 [2 ] Perilla alcohol CC(=C)C1CCC(=CC1)CO High 0 0.55 0.606 [3 ] Camphor CC1(C2CCC1(C(=O)C2)C)C High 0 0.55 0.519 [4 ] Terpineol CC1 = CCC(CC1)C(C)(C)O High 0 0.55 0.575 [4 ] Caryophyllene oxide CC1(CC2C1CCC3(C(O3)CCC2 = C)C)C High 0 0.55 0.569 [4 ] (-)-globulol CC1CCC2C1C3C(C3(C)C)CCC2(C)O High 0 0.55 0.667 [4 ] (-)-spathulenol CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C High 0 0.55 0.622 [4 ] τ -CadinolCC1 = CC2C(CCC(C2CC1)(C)O)C(C)C High 0 0.55 0.531 [4 ] β -EudesmolCC12CCCC(=C)C1CC(CC2)C(C)(C)O High 0 0.55 0.670 [4 ] α -CadinolCC1 = CC2C(CCC(C2CC1)(C)O)C(C)C High 0 0.55 0.669 [4 ] Neointermedeol CC(=C)C1CCC2(CCCC(C2C1)(C)O)C High 0 0.55 0.669 [4 ] Decanoic acid CCCCCCCCCC(=O)O High 0 0.85 0.606 [4 ] Isoamyl alcohol CC(C)CCO High 0 0.55 0.538 [6 ] Dibutyl phthalate CCCCOC(=O)C1 = CC=CC=C1C(=O)OCCCC High 0 0.55 0.602 [6 ] Hexanal CCCCCC=O High 0 0.55 0.493 [6 ] Benzaldehyde C1 = CC=C(C=C1)C=O High 0 0.55 0.497 [6 ] Nonanal CCCCCCCCC=O High 0 0.55 0.499 [6 ]
