Table 2.
Phytochemical profile, abundance (%), and BBB permeability of KD (Kalanchoe daigremontiana, kalanchoe UAE 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 |
| 2.244 | Protocatechuic acid | 0.73 | 5.8 | C7H6O4 | 153.0193 | 1.1 | 78 | Hydroxybenzoic acids | −3.98 | 2.1 | +++ |
| 4.741 | p-Coumaric acid | 25.85 | 5.4 | C9H8O3 | 163.0401 | 1.5 | 58 | Hydroxycinnamic acids | −4.15 | 4.6 | +++ |
| 3.717 | Vanillic acid | 20.40 | 13.7 | C8H8O4 | 167.0350 | 1.4 | 67 | Methoxybenzoic acids | −4.26 | 10.7 | +++ |
| 1.71 | Gallic acid | 0.40 | 0.5 | C7H6O5 | 169.0142 | 0.7 | 98 | Hydroxybenzoic acids | −4.46 | 11.0 | +++ |
| 3.893 | Caffeic acid | 0.12 | 4.5 | C9H8O4 | 179.0350 | 1.2 | 78 | Hydroxycinnamic acids | −4.56 | 8.3 | ++ |
| 4.323 | Ferulic acid | 0.18 | 7.1 | C10H10O4 | 193.0506 | 1.5 | 67 | Hydroxycinnamic acids | −4.68 | 9.1 | ++ |
| 4.85 | Syringic acid | 12.72 | 9.3 | C9H10O5 | 197.0455 | 1.0 | 76 | Hydroxybenzoic acids | −5.42 | 2.3 | ++ |
| 0.56 | Sinapic acid | 0.59 | 3.3 | C11H12O5 | 223.0612 | 1.5 | 76 | Hydroxybenzoic acids | N.D | - | |
| 9.186 | Kaempferol | 0.78 | 7.1 | C15H10O6 | 285.0405 | 1.9 | 107 | Flavonols | −4.83 | 1.2 | ++ |
| 2.429 | Quercetin | 9.47 | 3.0 | C15H10O7 | 301.0354 | 1.5 | 127 | Flavonols | −7.09 | 0.1 | + |
| 6.446 | Eupafolin | 0.23 | 3.4 | C16H12O7 | 315.0510 | 1.4 | 116 | O-methylated flavonoids | −3.47 | 9.2 | +++ |
| 2.432 | Myricetin | 0.09 | 1.2 | C21H20O12 | 317.0303 | 1.2 | 148 | Flavonols | N.D | - | |
| 4.32 | Patuletin | 1.27 | 0.3 | C16H12O8 | 331.0459 | 2.1 | 137 | Flavonols | N.D | - | |
| 8.487 | Resibufagin | 0.32 | 4.4 | C24H30O5 | 397.2020 | 2.4 | 76 | Bufanolides | N.D | - | |
| 5.246 | Afzelin | 0.04 | 8.6 | C28H32O14 | 431.0984 | 1.2 | 166 | Flavonoid O-glycosides | N.D | - | |
| 4.548 | Bersaldegenin | 0.77 | 5.4 | C24H32O7 | 431.2075 | 0.2 | 124 | Bufanolides | N.D | - | |
| 4.737 | 11α,19-dihydroxytelocinobufagin | 0.20 | 2.1 | C24H34O7 | 433.2232 | 3.63 | Bufanolides | N.D | - | ||
| 8.56 | Kaempferol 3-O-β-D-glucoside | 0.13 | 1.4 | C21H20O11 | 447.0933 | 2.37 | 186 | Flavonoid O-glycosides | N.D | - | |
| 7.119 | Bersaldegenin-1,3,5-orthoacetate | 0.21 | 0.3 | C26H32O7 | 455.2075 | 4.87 | Bufanolides | N.D | - | ||
| 5.476 | Hellebrigenol-3-monoacetate | 0.81 | 1.7 | C26H36O7 | 459.2388 | 1.6 | 113 | Bufanolides | −4.70 | 5.5 | ++ |
| 8.083 | 3-O-β-D-glucopyranoside | 5.40 | 2.7 | C21H20O12 | 463.0882 | 0.4 | Flavonoid O-glycosides | N.D | - | ||
| 6.115 | Bryophyllin A | 14.18 | 5.8 | C26H32O8 | 471.2024 | 0.6 | 112 | Bufanolides | N.D | - | |
| 6.116 | Bersaldegenin-3-acetate | 0.54 | 3.2 | C26H34O8 | 473.2181 | 1.3 | 130 | Bufanolides | N.D | - | |
| 5.457 | Kalandaigremoside B | 1.68 | 3.4 | C26H36O8 | 475.2337 | 7.2 | Bufanolides | N.D | - | ||
| 6.844 | Daigremontianin | 0.99 | 4.7 | C26H30O9 | 485.1817 | −0.3 | 129 | Bufanolides | −4.53 | 2.2 | ++ |
| 6.791 | Bryophyllin B | 0.62 | 3.0 | C26H32O9 | 487.1974 | 0.6 | 143 | Bufanolides | N.D | - | |
| 6.854 | Kalandaigremoside F | 0.07 | 6.4 | C26H34O9 | 489.2130 | 7.2 | Bufanolides | N.D | - | ||
| 5.897 | Kalanchoside A | 0.27 | 10.5 | C30H42O10 | 561.2705 | −0.1 | 163 | Bufanolides | N.D | - | |
| 5.476 | Kalandaigremoside C | 0.38 | 3.0 | C30H44O11 | 579.2811 | 7.2 | Bufanolides | N.D | - | ||
| 4.416 | Paniculatin | 0.42 | 7.2 | C27H30O15 | 593.1512 | −2.3 | 267 | Isoflavonoid C-glycosides | N.D | - | |
| 5.676 | Kalantuboside A | 0.12 | 8.1 | C32H42O12 | 617.2604 | 7.5 | Bufanolides | 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.