Table 5.

Hepatotoxic ingredients in PmT identified by the computational toxicology approach.

ID	Ingredient	Liver Toxicity	Source
			Subgroup 1	Subgroup 2	Subgroup 3
1	Emodin	[21]	+	+	+
2	Chrysophanol	[43]	+	+	+
3	Chrysarobin	[41]	none	none	+
4	Rhein	[44]	+	+	+
5	Danthron	[45]	+	none	+
6	Polygonumnolide C2	[41]	none	none	+
7	Emodin dianthrone	[41]	none	none	+
8	Aloe emodin	[46]	+	+	none
9	Luteolin	[26]	-	+	none
10	Physcion	[43]	+	+	none
11	Apigenin	[27]	+	none	none
12	Emodin-8-methyl ether	No report	+	none	none
13	Citreorosein	No report	+	none	none
14	Emodin-3-methyl ether	No report	+	none	none
15	Fallacinol	No report	+	none	none
16	2-Acetylemodin	No report	+	none	none
17	Hexadecanoic acid methyl ester	No report	+	none	none
18	Octadecanoic acid methyl ester	No report	+	none	none
19	Docosanoic acid methyl ester	No report	+	none	none
20	4-Hydroxybenzaldehyde	No report	+	none	none
21	2,5-dimethyl-7-hydroxychromone	No report	+	none	none
22	Hydroxymaltol	No report	+	none	none
23	Butanedioic acid	No report	+	none	none
24	Emodin-6,8-dimethylether	No report	+	none	none
25	Hexanoic acid	No report	+	none	none

“+” and “−” indicate hepatotoxic and non-hepatotoxic, respectively. The unique hepatotoxic ingredients from each subgroup are highlighted with red; “none” in column subgroup 1 means that the ingredient was not included in the 98 compounds of Pmt; “none” in subgroup 2 or subgroup 3 represents that the ingredient was not found in the HILI dataset or herb-hepatotoxic ingredient network, respectively.