Table 3.
Polarity Indices of Major Constituents.
| Constituent | Molecular formula | molecular weight | Polarity index | |||
|---|---|---|---|---|---|---|
| Partition coefficient XLogP3-AA | Topological Polar Surface Area (Å2) | Hydrogen bond donor number / acceptor number | ||||
| Essential oil | ||||||
| 1 | borneol | C10H18O | 154.25 | 2.7 | 20.2 | 1/1 |
| 2 | bornyl acetate | C12H20O2 | 196.29 | 3.3 | 26.3 | 0/2 |
| 3 | valerenal | C15H22O | 218.33 | 3.2 | 17.1 | 0/1 |
| 4 | valerenic acid | C15H22O2 | 234.33 | 3.2 | 37.3 | 1/2 |
| 5 | valeric acid | C5H10O2 | 102.13 | 1.4 | 37.3 | 1/2 |
| 6 | isovaleric acid | C5H10O2 | 102.13 | 1.2 | 37.3 | 1/2 |
| Valepotriates | ||||||
| 7 | valtrate | C22H30O8 | 422.5 | 1.8 | 101 | 0/8 |
| 8 | isovaltrate | C22H30O8 | 422.5 | 1.8 | 101 | 0/8 |
| 9 | didrovaltrate | C22H32O8 | 424.5 | 2.3 | 101 | 0/8 |
| 10 | acevaltrate | C24H32O10 | 480.5 | 0.9 | 127 | 0/10 |
| Flavonoids | ||||||
| 11 | 6-methylapigenin | C16H12O5 | 284.26 | 2.1 | 87 | 3/5 |
| 12 | linarin | C28H32O14 | 592.5 | -0.5 | 214 | 7/14 |
| 13 | hesperidin | C28H34O15 | 610.6 | -1.1 | 234 | 8/15 |
| Amino acid | ||||||
| 14 | γ-aminobutyric acid | C4H9NO2 | 103.12 | -3.2 | 63.3 | 2/3 |
| Lignan | ||||||
| 15 | 4’-O-β-D-glucosyl-9-O-(6”-deoxysaccharosyl)olivil | C38H54O22 | 862.8 | -3.9 | 346 | 13/22 |
Polarity index values were obtained from PubChem database (https://pubchem.ncbi.nlm.nih.gov).
XLogP3-AA (computed by XLogP3 3.0) indicates hydrophobicity, whereas Topological Polar Surface Area (computed by Cactvs 3.4.6.11) and Hydrogen Bond Donor / Acceptor (computed by Cactvs 3.4.6.11) indicate hydrophilicity.