Research Article
Toxic Prediction of Pyrrolizidine Alkaloids and Structure-Dependent Induction of Apoptosis in HepaRG Cells
Table 1
Effects of adsorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction on 40 PAs.
| | Type | Compounds | AS | BBB | CYP2D6 | HT | HIA | PPB |
| | Retronecine type | Retrorsine | 3 | 3 | 0 | 1 | 0 | 0 | | Clivorine | 3 | 3 | 0 | 1 | 0 | 0 | | Riddelliine | 3 | 3 | 0 | 1 | 0 | 0 | | Senecionine | 3 | 3 | 0 | 1 | 0 | 0 | | Usaramine | 3 | 3 | 0 | 1 | 0 | 0 | | Jacobine | 3 | 3 | 0 | 1 | 0 | 0 | | Monocrotaline | 4 | 3 | 0 | 1 | 0 | 0 | | Seneciphylline | 3 | 3 | 0 | 1 | 0 | 0 | | Integerrimine | 3 | 3 | 0 | 1 | 0 | 0 | | Senecivernine | 3 | 3 | 0 | 1 | 0 | 0 | | Jacoline | 4 | 4 | 0 | 1 | 0 | 0 | | Trichodesmine | 3 | 3 | 0 | 1 | 0 | 0 | | Fulvine | 3 | 3 | 0 | 1 | 0 | 0 | | Angularine | 3 | 3 | 0 | 1 | 0 | 0 | | Crotananine | 3 | 3 | 0 | 1 | 0 | 0 | | 7-Acetylintermedine | 4 | 3 | 0 | 1 | 0 | 0 | | 7-Acetyllycopsamine | 4 | 3 | 0 | 1 | 0 | 0 | | Echimidine | 4 | 4 | 0 | 1 | 0 | 0 | | Echiumine | 3 | 3 | 0 | 1 | 0 | 0 | | Lycopsamine | 4 | 3 | 0 | 1 | 0 | 0 | | Intermedine | 4 | 3 | 0 | 1 | 0 | 0 | | Indicine | 4 | 3 | 0 | 1 | 0 | 0 | | Retronecine | 5 | 3 | 0 | 1 | 1 | 0 | | Lasiocarpine | 3 | 3 | 0 | 1 | 0 | 0 | | Heliosupine | 4 | 4 | 0 | 1 | 0 | 0 | | Heleurine | 3 | 3 | 0 | 1 | 0 | 0 | | Supinine | 4 | 3 | 0 | 1 | 0 | 0 | | Callimorphine | 4 | 3 | 0 | 1 | 0 | 0 | | Heliotrine | 4 | 3 | 0 | 1 | 0 | 0 | | Echinatine | 4 | 3 | 0 | 1 | 0 | 0 | | Rinderine | 4 | 3 | 0 | 1 | 0 | 0 |
| | Platynecine type | Platyphylline | 3 | 3 | 0 | 1 | 0 | 1 | | Trachelanthamine | 4 | 3 | 0 | 0 | 0 | 0 | | Heliocoromandaline | 4 | 3 | 0 | 0 | 0 | 0 | | Heliocurassavicine | 4 | 3 | 0 | 0 | 0 | 0 |
| | Otonecine type | Acetylanonamine | 3 | 4 | 0 | 1 | 0 | 0 | | Senkirkine | 3 | 3 | 0 | 1 | 0 | 0 | | Otosenine | 3 | 4 | 0 | 1 | 0 | 0 | | Petasitenine | 3 | 3 | 0 | 1 | 0 | 0 | | Otonecine | 5 | 3 | 0 | 1 | 0 | 0 |
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In vitro tests compound. AS: aqueous solubility—0: extremely low; 1: very low, but possible; 2: low; 3: good; 4: very good; 5: extremely good. BBB: blood–brain barrie—0: very high penetrant; 1: high; 2: medium; 3: low; 4: undefined. CYP2D6: cytochrome P450 2D6—0: noninhibitor; 1: inhibitor. HT: hepatotoxicity—0: nontoxic; 1: toxic. HIA: human intestinal absorption—0: good; 1: moderate; 2: poor; 3: very poor. PPB: protein plasma binding—0: absorbent weakly; 1: absorbent highly. |
