Table 5.
Lipinski’s parameters and toxicity profiling of all compounds identified from the n-hexane extract of A. nobilis.
| Bioactive compounds | MWa | HBAb | HBDc | LogPd | M.Re | L.Vf | Mutagenicity | Carcinogenicity | Hepatotoxicity | Acute oral toxicity |
|---|---|---|---|---|---|---|---|---|---|---|
| Methylcyclohexane | 98.19 | 0 | 0 | 2.90 | 33.65 | Yes, 0 vio | None | None | None | III |
| 2,2-Dimethoxybutane | 118.17 | 2 | 0 | 1.32 | 33.16 | Yes, 0 vio | None | None | None | III |
| Cyclobutene,2-propenylidene | 92.14 | 0 | 0 | 2.13 | 32.23 | Yes, 0 vio | None | Yes | No | II |
| Isovaleric acid | 102.13 | 2 | 1 | 0.98 | 27.92 | Yes, 0 vio | None | None | No | III |
| 2-Methylbutanoic acid | 102.13 | 2 | 1 | 0.97 | 27.92 | Yes, 0 vio | None | None | No | III |
| 3,3-Dimethylacrylic acid | 100.12 | 2 | 1 | 0.89 | 27.45 | Yes, 0 vio | None | None | No | III |
| Beta-Hydroxyisovaleric acid | 118.13 | 3 | 2 | 0.11 | 29.12 | Yes, 0 vio | None | None | No | III |
| Thymol | 150.22 | 1 | 1 | 2.32 | 48.01 | Yes, 0 vio | None | None | Yes | III |
| Tetradecane | 198.39 | 0 | 0 | 4.32 | 69.41 | Yes, 1 vio | None | None | No | III |
| alpha-Curcumene | 202.34 | 0 | 0 | 3.50 | 69.55 | Yes, 1 vio | None | Yes | No | III |
| Pentadecane | 212.41 | 0 | 0 | 4.50 | 74.22 | Yes, 1 vio | None | None | No | III |
| 2,4-Di-tert-butylphenol | 206.32 | 1 | 1 | 3.08 | 67.01 | Yes, 0 vio | None | None | No | III |
| alpha-Bergamotene | 204.35 | 0 | 0 | 3.14 | 68.78 | Yes, 1 vio | None | None | No | III |
| 5,8-Dihydroxy-1,4-naphthoquinone | 190.15 | 4 | 2 | 1.52 | 48.29 | Yes, 0 vio | Yes | None | Yes | II |
| 2-Methyl-6-(4-methylphenyl)hept-2-en-4-one | 216.32 | 1 | 0 | 3.12 | 69.75 | Yes, 0 vio | None | None | No | III |
| 6,7-Dimethyl-1H-pyrrolo[3,4-c]pyridine-1,3,4(2H,5H)-trione | 192.12 | 3 | 2 | 0.65 | 52.58 | Yes, 0 vio | None | None | No | III |
| Phenol,2-methyl-5-(1,2,2-trimethylcyclopentyl) | 218.33 | 1 | 1 | 2.72 | 69.55 | Yes, 0 vio | None | None | No | III |
| 9,12-Octadecadienoic acid, ethyl ester | 308.5 | 2 | 0 | 5.03 | 98.59 | Yes, 1 vio | None | None | No | III |
| 9-Octadecenoic acid, ethyl ester | 310.51 | 2 | 0 | 5.03 | 99.06 | Yes, 1 vio | None | None | No | III |
| Butyl 9-hexadecenoate | 310.5 | 2 | 0 | 5.30 | 99.06 | Yes, 1 vio | None | None | No | III |
| Butyl palmitate | 312.53 | 2 | 0 | 5.39 | 99.54 | Yes, 1 vio | None | None | No | III |
| Deoxyshikonin | 272.30 | 4 | 2 | 2.72 | 76.66 | Yes, 0 vio | None | None | No | III |
| 2-(3,7-Dimethyl-octa-2,6-dienyl)-1,4-dimethoxy-benzene | 274.40 | 2 | 0 | 4.11 | 86.71 | Yes, 0 vio | None | None | No | III |
| Butyl linoleate | 336.55 | 2 | 0 | 5.68 | 108.21 | Yes, 1 vio | None | None | No | III |
| Oleic acid | 282.46 | 2 | 1 | 4.27 | 89.94 | Yes, 1 vio | None | None | No | IV |
| 3-Hydroxy-1-methoxyanthraquinone | 254.42 | 4 | 1 | 1.71 | 68.26 | Yes, 0 vio | Yes | None | No | II |
| Butyl oleate | 338.57 | 2 | 0 | 5.42 | 108.68 | Yes, 1 vio | None | None | No | III |
| Butyl stearate | 340.58 | 2 | 0 | 5.66 | 109.15 | Yes, 1 vio | None | None | No | III |
| 2,3-Dimethoxyanthracene-9,10-dione | 268.26 | 4 | 0 | 2.46 | 72.73 | Yes, 0 vio | Yes | None | No | III |
| Diisooctyl phthalate | 390.56 | 4 | 0 | 5.42 | 116.30 | Yes, 1 vio | None | Yes | No | IV |
| 1,1′-2,2′-Bis[2,3-dimethylbenzoquinonyl] | 272.30 | 4 | 0 | 1.74 | 72.54 | Yes, 0 vio | None | None | No | II |
| Heptacosane | 380.73 | 0 | 0 | 7.32 | 131.39 | Yes, 1 vio | None | None | No | III |
| Ethyl cholate | 436.62 | 5 | 3 | 3.99 | 122.89 | Yes, 0 vio | None | None | No | III |
| Octadecane,3-ethyl-5-(2-ethylbutyl) | 366.71 | 0 | 0 | 6.23 | 127.10 | Yes, 1 vio | None | None | No | III |
| Beta-sitosterol | 414.71 | 1 | 1 | 4.79 | 133.23 | Yes, 1 vio | None | None | No | I |
aMolecular weight ≤ 500; bhydrogen bond acceptor ≤ 10; chydrogen bond donor ≤ 5; dLogP ≤ 5; eMolar refractivity (40–130); fLipinski’s violations.