Table 1.
Pharmacokinetic properties of diterpenoids and biflavonoids from Torreya nucifera.
| Compound | MW | H-Ac | H-Do | Nrot | TPSA | LogP | IA | TC | LD50 | HT | AT | MTD | NLV |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 18-hydroxyferruginol | 302.45 | 2 | 2 | 2 | 40.46 | 4.5182 | 92.113 | 0.693 | 2.601 | No | No | −0.194 | 0 |
| Hinokiol | 302.45 | 2 | 2 | 1 | 40.46 | 4.5166 | 91.639 | 0.658 | 2.423 | No | No | 0.057 | 0 |
| Ferruginol | 286.45 | 1 | 1 | 1 | 20.23 | 5.5458 | 91.755 | 0.688 | 2.559 | No | No | −0.09 | 1 |
| 18-oxoferruginol | 300.44 | 2 | 1 | 2 | 37.30 | 4.7248 | 92.986 | 0.743 | 2.545 | No | No | −0.238 | 0 |
| O-acetyl-18-hydroxyferruginol | 344.49 | 3 | 1 | 4 | 46.53 | 4.7379 | 93.263 | 0.659 | 2.524 | No | No | −0.7 | 1 |
| Methyl dehydroabietate | 314.46 | 2 | 0 | 3 | 26.30 | 4.9933 | 95.12 | 1.055 | 2.377 | No | No | −0.188 | 1 |
| Isopimaric acid | 302.45 | 2 | 1 | 2 | 37.30 | 5.2062 | 97.652 | 0.717 | 1.881 | Yes | No | −0.246 | 1 |
| Kayadiol | 306.48 | 2 | 2 | 5 | 40.46 | 4.4764 | 93.48 | 1.244 | 3.051 | No | No | −1.511 | 0 |
| Amentoflavone | 538.46 | 10 | 6 | 3 | 181.80 | 5.134 | 84.356 | 0.484 | 2.527 | No | No | 0.438 | 2 |
| Bilobetin | 552.48 | 10 | 5 | 4 | 170.80 | 5.437 | 86.049 | 0.571 | 2.56 | No | No | 0.437 | 1 |
| Ginkgetin | 566.51 | 10 | 4 | 5 | 159.80 | 5.74 | 95.376 | 0.646 | 2.733 | No | No | 0.427 | 1 |
| Sciadopitysin | 580.54 | 10 | 3 | 6 | 148.80 | 6.043 | 98.322 | 0.833 | 3.06 | Yes | No | 0.419 | 1 |
MW = Molecular weight (g/mol); H-Ac = No. of hydrogen bond acceptor; H-Do = No. of hydrogen bond donors; Nrot = No. of rotatable bonds; TPSA = Topological polar surface area (Å2); LogP = Predicted octanol/water partition coefficient; IA = Intestinal absorption (% Absorbed); TC = Total clearance (log ml/min/kg); LD50 = Oral rat acute toxicity (mol/kg); HT = Hepatoxicity; AT = AMES toxicity; MTD = Maximum tolerated dose for human (log mg/kg/day); NLV = No. of Lipinski rule violation.