Table 5.
Phytochemical profile, abundance (%), and BBB permeability of T33 (Cyphomandra betacea, tamarillo PLE extract).
| Ret. Time | Abundance | RSD | Molecular | [M-H]- (m/z) | Family | PAMPA-BBB log | RSD | Cross BBB | |||
|---|---|---|---|---|---|---|---|---|---|---|---|
| (min) | Compound | (%) | (%) | formula | (theoretical) | Log P | TPSA | compound | Pe (cm s−1) | (%) | potential |
| 3.043 | p-salycilic acid | 4.83 | 7.3 | C7H6O3 | 137.0244 | 3.7 | 58 | Hydroxybenzoics acid | −4.75 | 5.9 | ++ |
| 3.381 | p-Coumaric acid | 5.99 | 2.4 | C9H8O3 | 163.0401 | 1.5 | 58 | Hydroxycinnamic acids | −5.05 | 0.2 | ++ |
| 2.993 | Gallic acid | 6.41 | 1.1 | C7H6O5 | 169.0142 | 0.7 | 98 | Hydroxybenzoic acids | −4.63 | 2.1 | ++ |
| 4.14 | Caffeic acid | 3.35 | 2.0 | C9H8O4 | 179.0350 | 1.2 | 78 | Hydroxycinnamic acids | −4.07 | 5.0 | +++ |
| 6.224 | Syringaldehyde | 1.63 | 10.1 | C9H10O4 | 181.0506 | 1.1 | 56 | Methoxyphenols | −4.55 | 1.1 | ++ |
| 0.611 | Quinic acid | 7.86 | 3.2 | C7H12O6 | 191.0561 | −2.4 | 118 | Cyclic alcohols | −5.44 | 9.7 | ++ |
| 7.676 | Ethyl caffeate | 35.97 | 2.7 | C11H12O4 | 207.0663 | 2.6 | 67 | Hydroxycinnamic acids | −4.73 | 11.1 | ++ |
| 5.621 | Sinapic acid | 1.57 | 0.9 | C11H12O5 | 223.0612 | 1.5 | 76 | Hydroxybenzoic acids | N.D | - | |
| 3.557 | O-acetyl-quinic acid | 8.91 | 5.5 | C9H14O7 | 233.0667 | −2.4 | 124 | Cyclic alcohols | N.D | - | |
| 11.38 | Phytuberin | 1.07 | 3.7 | C17H26O4 | 293.1758 | 2.3 | 45 | Sesquiterpenoids | −4.51 | 0.9 | ++ |
| 4.71 | Caffeoylshikimic acid | 4.27 | 2.9 | C16H16O8 | 335.0772 | 0.9 | 147 | Hydroxycinnamic acids | −5.46 | 6.0 | ++ |
| 2.983 | Caffeoyl hexoside | 0.52 | 4.5 | C15H18O9 | 341.0878 | −0.6 | 157 | Hydroxycinnamic acid | N.D | - | |
| 3.49 | Caffeoylquinic acid (chlorogenic acid) | 4.42 | 5.3 | C16H18O9 | 353.0878 | −0.4 | 165 | Cyclic alcohols | −4.99 | 7.5 | ++ |
| 6.125 | Rosmarinic acid | 2.23 | 2.2 | C18H16O8 | 359.0772 | 2.4 | 145 | Coumaric acids | −5.16 | 4.8 | ++ |
| 2.112 | Syringic acid hexoside | 2.73 | 8.4 | C15H20O10 | 359.0984 | −1.0 | 155 | Hydrolyzable tannins | N.D | - | |
| 5.098 | Methyl caffeoyl quinate | 1.50 | 11.4 | C17H20O9 | 367.1034 | 1.9 | 200 | Cyclic alcohols | −5.20 | 2.2 | ++ |
| 6.098 | Hexosyl methyl ferulate | 0.44 | 8.9 | C17H22O9 | 369.1191 | Hydroxycinnamic acids | N.D | - | |||
| 5.853 | Methyl feruloyl quinate | 5.44 | 6.1 | C18H22O9 | 381.1191 | 0.2 | 143 | Hydroxycinnamic acids | N.D | - | |
| 5.555 | Isoquercitrin | 0.58 | 9.7 | C21H20O12 | 463.0877 | 0.4 | 207 | Flavonoid O-glycosides | N.D | - | |
| 5.409 | Rutin | 0.23 | 0.4 | C27H30O16 | 609.1461 | −1.3 | 266 | Flavonoid O-glycosides | N.D | - |
PAMPA-BBB potential penetrability based on Könczöl et al. (69). –, not detected in acceptor; +, log Pe > −6.5; ++, log Pe > −5.5; +++, log Pe > −4.5 (60). Colors indicate the relative abundance of the identified compounds: green for highly abundant, yellow for middle abundant and red for low abundant.