Table 6.
Predicted toxicity assessment of selected compounds against hPPARγ from scutellarin-related chemical library
| Compound | Toxicity profile
|
||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mutagenica | Tumorigenica | Rea | Irritanta | HEaggRGI Ib | HEaggRGI Ib | AMES toxicityb | Carcinogensb | FT (pLC50, mg/L)b | TPT (pIGC50, μg/L)b | Honey bee toxicityb | Biodegradationb | Acute oral toxicityb | Carcinogenicity (three-class)b | RAT (LD50, mol/kg)b | |
| Scutellarin | None | None | None | None | Weak | − | − | − | High, 0.5766 | High, 0.8765 | High | − | II | Nonrequired | 2.7357 |
| 72358734 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 59687997 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 59687973 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 72358745 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 11734548 | None | None | None | None | Weak | − | − | − | High, 0.1958 | High, 1.355 | High | − | III | Nonrequired | 2.8906 |
| 72383197 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 75112563 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 58653000 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 58652685 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 72383069 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 58446486 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 52920637 | None | None | None | None | Weak | − | − | − | High, 0.6766 | High, 0.8401 | High | − | III | Nonrequired | 2.5458 |
| 44258208 | None | None | None | None | Weak | − | − | − | High, 0.3454 | High, 1.0989 | High | − | III | Nonrequired | 2.7831 |
| 45376716 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 73804009 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 75130939 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 58446464 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 45783244 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 72383144 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 77916000 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 76788563 | None | None | None | None | Weak | − | + | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 44258121 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 58652855 | None | None | None | None | Weak | − | − | − | High, −0.0897 | High, 1.2052 | High | − | III | Nonrequired | 2.8804 |
| 74819302 | None | None | None | None | Weak | − | − | − | High, −0.0832 | High, 0.8121 | High | − | III | Nonrequired | 2.9961 |
| 25242967 | None | None | None | None | Weak | − | − | − | High, 0.257 | High, 0.7195 | High | − | III | Nonrequired | 3.001 |
| 73829955 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 74819395 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 10929914 | None | None | None | None | Weak | − | − | − | High, 0.1733 | High, 1.2094 | High | − | III | Nonrequired | 2.706 |
| 25265783 | None | None | None | None | Weak | − | − | − | High, 0.1812 | High, 0.6914 | High | − | III | Nonrequired | 3.1648 |
| 75130940 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 74819394 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 76788584 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 42607981 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 76788577 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 75994856 | None | None | None | None | Weak | − | − | − | High, 0.3803 | High, 0.785 | High | − | III | Nonrequired | 3.3046 |
| 3825119 | None | None | None | None | Weak | − | − | − | High, 0.7319 | High, 1.0022 | High | − | III | Nonrequired | 2.5896 |
| 78412674 | None | None | None | None | Weak | − | − | − | High, −0.0293 | High, 1.1449 | High | − | II | Nonrequired | 3.0214 |
| 44257827 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 75038437 | None | None | None | None | Weak | − | − | − | High, 0.8895 | High, 0.5527 | High | − | III | Nonrequired | 2.6408 |
| 73829935 | None | None | None | None | Weak | − | − | − | High, 0.8677 | High, 0.5539 | High | − | III | Nonrequired | 2.7452 |
| 74819365 | None | None | None | None | Weak | − | − | − | High, 0.7363 | High, 0.6251 | High | − | III | Nonrequired | 2.7048 |
| 76645318 | None | None | None | None | Weak | − | − | − | High, 0.5203 | High, 0.7729 | High | − | III | Nonrequired | 2.8815 |
| 58446460 | None | None | None | None | Weak | − | − | − | High, 0.7137 | High, 1.1182 | High | − | I | Nonrequired | 3.2793 |
| 76389099 | None | None | None | None | Weak | − | − | − | High, 0.5623 | High, 0.7513 | High | − | III | Nonrequired | 2.6556 |
| 46895651 | None | None | None | None | Weak | − | − | − | High, 0.3736 | High, 0.8618 | High | − | II | Nonrequired | 3.875 |
| 25242966 | None | None | None | None | Weak | − | − | − | High, 0.1812 | High, 0.6914 | High | − | III | Nonrequired | 3.1648 |
| 44258026 | None | None | None | None | Weak | − | − | − | High, 0.3454 | High, 1.0989 | High | − | III | Nonrequired | 2.7831 |
| 74819374 | None | None | None | None | Weak | − | − | − | High, 0.5473 | High, 0.6801 | High | − | III | Nonrequired | 3.0254 |
| 45783243 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 6479876 | None | None | None | None | Weak | − | − | − | High, −0.0293 | High, 1.1449 | High | − | II | Nonrequired | 3.0214 |
| 56658537 | None | None | None | None | Weak | − | − | − | High, 0.5623 | High, 0.7513 | High | − | III | Nonrequired | 2.6556 |
| 73880628 | None | None | None | None | Weak | − | − | − | High, 0.4422 | High, 0.9205 | High | − | III | Nonrequired | 2.8211 |
| 44258122 | None | None | None | None | Weak | − | − | − | High, 0.4422 | High, 0.9205 | High | − | III | Nonrequired | 2.8211 |
| 42607923 | None | None | None | None | Weak | − | − | − | High, 0.5473 | High, 0.6801 | High | − | III | Nonrequired | 3.0254 |
| 74412840 | None | None | None | None | Weak | − | − | − | High, 0.257 | High, 0.7195 | High | − | III | Nonrequired | 3.001 |
| 22297406 | None | None | None | None | Weak | − | − | − | High, 0.4422 | High, 0.9205 | High | − | III | Nonrequired | 2.8211 |
| 74978257 | None | None | None | None | Weak | − | − | − | High, 0.4502 | High, 0.9872 | High | − | III | Nonrequired | 3.0446 |
| 74439012 | None | None | None | None | Weak | − | − | − | High, 0.1812 | High, 0.6914 | High | − | III | Nonrequired | 3.1648 |
| 72193650 | None | None | None | None | Weak | − | − | − | High, 0.4422 | High, 0.9205 | High | − | III | Nonrequired | 2.8211 |
| 73829954 | None | None | None | None | Weak | − | − | − | High, 0.4422 | High, 0.9205 | High | − | III | Nonrequired | 2.8211 |
| 57859671 | None | None | None | None | Weak | − | − | − | High, 0.5203 | High, 0.7729 | High | − | III | Nonrequired | 2.8815 |
| 636812 | None | None | None | None | Weak | − | − | − | High, 0.4422 | High, 0.9205 | High | − | III | Nonrequired | 2.8211 |
| 75579957 | None | None | None | None | Weak | − | − | − | High, 0.4331 | High, 0.8693 | High | − | III | Nonrequired | 3.1475 |
| 42607980 | None | None | None | None | Weak | − | − | − | High, 0.4122 | High, 0.8952 | High | − | III | Nonrequired | 2.8825 |
| 44258207 | None | None | None | None | Weak | − | − | − | High, 0.5467 | High, 0.8373 | High | − | III | Nonrequired | 2.6137 |
| 44259194 | None | None | None | None | Weak | − | − | − | High, 0.3116 | High, 0.9333 | High | − | III | Nonrequired | 2.6647 |
| 74819398 | None | None | None | None | Weak | − | − | − | High, 0.7363 | High, 0.6251 | High | − | III | Nonrequired | 2.7048 |
| 21576514 | None | None | None | None | Weak | − | − | − | High, 0.3454 | High, 1.0989 | High | − | III | Nonrequired | 2.7831 |
| 78004334 | None | None | None | None | Weak | − | − | − | High, 0.8594 | High, 0.6919 | High | − | III | Nonrequired | 2.7287 |
| 75994517 | None | None | None | None | Weak | − | − | − | High, 0.6197 | High, 0.9017 | High | − | III | Nonrequired | 3.3033 |
| 10984998 | None | None | None | None | Weak | − | − | − | High, 0.2453 | High, 1.2941 | High | − | III | Nonrequired | 2.9952 |
| 42607908 | None | None | None | None | Weak | − | − | − | High, 0.7363 | High, 0.6251 | High | − | III | Nonrequired | 2.7048 |
| 42607577 | None | None | None | None | Weak | − | − | − | High, 0.1287 | High, 0.8537 | High | − | III | Nonrequired | 2.9438 |
| 73981585 | None | None | None | None | Weak | − | − | − | High, 1.0595 | High, 0.5675 | High | − | III | Nonrequired | 2.3366 |
| 74412839 | None | None | None | None | Weak | − | − | − | High, 0.1812 | High, 0.6914 | High | − | III | Nonrequired | 3.1648 |
| 73802639 | None | None | None | None | Weak | − | − | − | High, 0.3454 | High, 1.0989 | High | − | III | Nonrequired | 2.7831 |
| 73079170 | None | None | None | None | Weak | − | − | − | High, 0.1958 | High, 1.355 | High | − | III | Nonrequired | 2.8906 |
| 56777503 | None | None | None | None | Weak | − | − | − | High, 0.8428 | High, 0.5803 | High | − | III | Nonrequired | 2.6228 |
| 75994928 | None | None | None | None | Weak | − | − | − | High, 0.6197 | High, 0.9017 | High | − | III | Nonrequired | 3.3033 |
| 73037135 | None | None | None | None | Weak | − | − | − | High, 0.8824 | High, 0.7073 | High | − | III | Nonrequired | 2.7704 |
| 75579959 | None | None | None | None | Weak | − | − | − | High, 0.2054 | High, 0.8567 | High | − | III | Nonrequired | 3.5153 |
| 74819217 | None | None | None | None | Weak | − | − | − | High, 0.1287 | High, 0.8537 | High | − | III | Nonrequired | 2.9438 |
Notes: Compound names are from PubChem database.26 Supplementary material 3 include toxicity profile for 10,437 scutellarin-related compounds.
a
These parameters were calculated using OSIRIS property explorer (http://www.organic-chemistry.org/prog/peo/).
b
These parameters were calculated using http://lmmd.ecust.edu.cn:8000/predict/site.
Abbreviations: Re, reproductive effectiveness; HEaggRGI I, human ether-a-go-go-related gene inhibition I; HEaggRGI II, human ether-a-go-go-related gene inhibition II; FT, fish toxicity; TPT, Tetrahymena pyriformis toxicity; RAT, rat acute toxicity; LD50, amount of a compound, given all at once, which causes the death of 50% (one half) of a group of test rats; hPPARγ, human peroxisome proliferator-activated receptor gamma.