Systems Pharmacology and Microbiome Dissection of Shen Ling Bai Zhu San Reveal Multiscale Treatment Strategy for IBD

Table 1

Candidate information.

No.	Compound	Herb	OB	Caco-2	HL	DL	Degree	Structure
MOL1	Luteolin	Platycodon grandiflorus; Semen Nelumbinis	36.16	0.19	Long	0.25	17
MOL2	12-Senecioyl-2E,8E,10E-atractylentriol	Atractylodes macrocephala	62.40	0.01	Short	0.22	2
MOL3	14-Acetyl-12-senecioyl-2E,8E,10E-atractylentriol	Atractylodes macrocephala	60.31	0.33	Short	0.31	1
MOL4	14-Acetyl-12-senecioyl-2E,8Z,10E-atractylentriol	Atractylodes macrocephala	63.37	0.42	Short	0.30	1
MOL5	Alpha-humulene	Atractylodes macrocephala	22.98	1.88	Short	0.06	1
MOL6	(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	Atractylodes macrocephala	36.23	1.45	Long	0.78	3
MOL7	Atractylenolide I	Atractylodes macrocephala	37.37	1.30	Long	0.15	2
MOL8	3β-Acetoxyatractylone	Atractylodes macrocephala	54.07	1.13	Long	0.22	2
MOL9	Palmitic acid	Dolicho LablabL	19.30	1.09	Short	0.10	4
MOL10	Quercetin	Glycyrrhiza uralensis Fisch; Semen Nelumbinis	46.43	0.05	Short	0.28	28
MOL11	Linoleic acid	Dolicho LablabL	41.90	1.16	Short	0.14	3
MOL12	(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-Dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid	Wolfiporia cocos	30.93	0.01	Short	0.81	4
MOL13	Trametenolic acid	Wolfiporia cocos	38.71	0.52	Short	0.80	2
MOL14	7,9(11)-Dehydropachymic acid	Wolfiporia cocos	35.11	0.03	Short	0.81	7
MOL15	Cerevisterol	Wolfiporia cocos	37.96	0.28	Long	0.77	2
MOL16	(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-Dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid	Wolfiporia cocos	31.07	0.05	Short	0.82	5
MOL17	Ergosta-7,22E-dien-3beta-ol	Wolfiporia cocos	43.51	1.32	Short	0.72	1
MOL18	(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-Hydroxy-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid	Wolfiporia cocos	38.26	0.12	Short	0.82	5
MOL19	3beta-hydroxy-24-methylene-8-lanostene-21-oic acid	Wolfiporia cocos	38.70	0.61	Short	0.81	2
MOL20	Pachymic acid	Wolfiporia cocos	33.63	0.10	Short	0.81	4
MOL21	Poricoic acid A	Wolfiporia cocos	30.61	-0.14	Short	0.76	5
MOL22	Poricoic acid B	Wolfiporia cocos	30.52	-0.08	Short	0.75	4
MOL23	Poricoic acid C	Wolfiporia cocos	38.15	0.32	Short	0.75	4
MOL24	Hederagenin	Wolfiporia cocos	36.91	1.32	Short	0.75	3
MOL25	Tumulosic acid	Wolfiporia cocos	29.88	0.13	Short	0.81	2
MOL26	Dehydroeburicoic acid	Wolfiporia cocos	44.17	0.38	Short	0.83	3
MOL27	Denudatin B	Dioscorea opposita	61.47	0.90	Long	0.38	2
MOL28	Beta-sitosterol	Panax Ginseng; Fructus Amomi	36.91	1.32	Short	0.75	3
MOL29	Sitosterol	Glycyrrhiza uralensis Fisch; Semen Coicis	36.91	1.32	Short	0.75	2
MOL30	Docosanoic acid	Dolicho LablabL	15.69	1.21	Short	0.26	1
MOL31	Rutin	Glycyrrhiza uralensis Fisch; Semen Nelumbinis	3.20	-1.93	Long	0.68	8
MOL32	Kaempferol	Glycyrrhiza uralensis Fisch; Panax Ginseng	41.88	0.26	Long	0.24	15
MOL33	Stigmasterol	Panax Ginseng; Fructus Amomi; Dioscorea opposita; Semen Coicis	43.83	1.44	Short	0.76	1
MOL34	Licochalcone A	Glycyrrhiza uralensis Fisch	40.79	0.82	Short	0.29	2
MOL35	Cholesterol	Dioscorea opposita; Semen Coicis	37.87	1.43	Short	0.68	3
MOL36	Sitosterol alpha1	Semen Coicis	43.28	1.41	Short	0.78	3
MOL37	Mandenol	Semen Coicis	42.00	1.46	Short	0.19	4
MOL38	24-Ethylcholest-4-en-3-one	Fructus Amomi	36.08	1.46	Short	0.76	1
MOL39	Poriferast-5-en-3beta-ol	Fructus Amomi	36.91	1.45	Short	0.75	3
MOL40	Isoliquiritigenin	Glycyrrhiza uralensis Fisch	85.32	0.44	Short	0.15	7
MOL41	Sitosteryl acetate	Fructus Amomi	40.39	1.39	Short	0.85	3
MOL42	[(2R)-2,3-Dihydroxypropyl] (Z)-octadec-9-enoate	Semen Coicis	34.13	0.34	Short	0.30	5
MOL43	Gynesine	Dolicho LablabL	60.07	0.58	Short	0.03	6
MOL44	Icosa-11,14,17-trienoic acid methyl ester	Fructus Amomi	44.81	1.52	Short	0.23	4
MOL45	Spinasterol	Platycodon grandiflorus	42.98	1.44	Short	0.76	3
MOL46	Hyperin	Semen Nelumbinis	6.94	-1.42	Short	0.77	4
MOL47	18beta-glycyrrhetinic acid	Glycyrrhiza uralensis Fisch	22.05	0.10	Long	0.74	6
MOL48	Isotrifoliol	Glycyrrhiza uralensis Fisch	31.94	0.53	Long	0.42	3
MOL49	(2S)-6-(2,4-Dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one	Glycyrrhiza uralensis Fisch	60.25	0.00	Long	0.63	4
MOL50	Licochalcone B	Glycyrrhiza uralensis Fisch	76.76	0.47	Short	0.19	5
MOL51	Licochalcone C	Glycyrrhiza uralensis Fisch	4.44	0.63	Long	0.29	2
MOL52	Glycyrrhizic acid	Glycyrrhiza uralensis Fisch	19.62	-2.66	Long	0.11	2
MOL53	Shinpterocarpin	Glycyrrhiza uralensis Fisch	80.30	1.10	Long	0.73	5
MOL54	Glabridin	Glycyrrhiza uralensis Fisch	53.25	0.97	Long	0.47	5
MOL55	Isoglycyrol	Glycyrrhiza uralensis Fisch	44.70	0.91	Long	0.84	1
MOL56	Icos-5-enoic acid	Glycyrrhiza uralensis Fisch	30.70	1.22	Short	0.20	3
MOL57	Gadelaidic acid	Glycyrrhiza uralensis Fisch	30.70	1.20	Short	0.20	2
MOL58	Gancaonin H	Glycyrrhiza uralensis Fisch	50.10	0.60	Long	0.78	8
MOL59	18α-Hydroxyglycyrrhetic acid	Glycyrrhiza uralensis Fisch	41.16	-0.29	Short	0.71	2
MOL60	Xambioona	Glycyrrhiza uralensis Fisch	54.85	1.09	Long	0.87	3
MOL61	Deoxyharringtonine	Panax Ginseng	39.27	0.19	Short	0.81	5
MOL62	Dianthramine	Panax Ginseng	40.45	-0.23	Short	0.20	3
MOL63	Arachidonate	Panax Ginseng	45.57	1.27	Short	0.20	3
MOL64	Ginsenoside Ro	Panax Ginseng	1.98	-2.86	Long	0.05	3
MOL65	Ginsenoside Rb1	Panax Ginseng	6.24	-3.99	Long	0.04	2
MOL66	Ginsenoside-Rb2	Panax Ginseng	6.02	-3.92	Long	0.04	2
MOL67	Ginsenoside-Rc	Panax Ginseng	8.16	-3.97	Long	0.04	2
MOL68	Ginsenoside-Rg3	Panax Ginseng	17.75	-2.02	Long	0.22	2
MOL69	Ginsenoside rh2	Panax Ginseng	36.32	-0.51	Long	0.56	2
MOL70	Ginsenoside-Rh3_qt	Panax Ginseng	13.09	0.97	Long	0.76	2
MOL71	Ginsenoside-Rh4	Panax Ginseng	5.22	-0.73	Short	0.60	2
MOL72	Ginsenoside-Rh4_qt	Panax Ginseng	31.11	0.50	Short	0.78	2
MOL73	Ginsenoside-Rs1	Panax Ginseng	6.27	-3.69	Long	0.04	3
MOL74	Ginsenoside-Rs2	Panax Ginseng	8.14	-4.03	Short	0.04	3
MOL75	Gomisin B	Panax Ginseng	31.99	0.60	Long	0.83	5
MOL76	Panaxadiol	Panax Ginseng	33.09	0.82	Long	0.79	2
MOL77	Panaxytriol	Panax Ginseng	33.76	0.06	Short	0.13	3
MOL78	Alexandrin_qt	Panax Ginseng	36.91	1.30	Long	0.75	1
MOL79	Ginsenoside Rg5	Panax Ginseng	6.15	-1.92	Long	0.23	1
MOL80	Ginsenoside Rg5_qt	Panax Ginseng	39.56	0.88	Long	0.79	2
MOL81	Hancinol	Dioscorea opposita	64.01	0.53	Long	0.37	2
MOL82	Hancinone C	Dioscorea opposita	59.05	0.74	Long	0.39	1
MOL83	24-Methylcholest-5-enyl-3belta-O-glucopyranoside_qt	Dioscorea opposita	37.58	1.33	Short	0.72	1
MOL84	Campesterol	Dioscorea opposita	37.58	1.34	Short	0.71	1
MOL85	Isofucosterol	Dioscorea opposita	43.78	1.36	Short	0.76	1
MOL86	Dioscoreside C_qt	Dioscorea opposita	36.38	0.39	Long	0.87	2
MOL87	Doradexanthin	Dioscorea opposita	38.16	0.52	Short	0.54	4
MOL88	Platycodin D	Platycodon grandiflorus	7.60	-4.99	Long	0.01	2
MOL89	Methyl icosa-11,14-dienoate	Fructus Amomi	39.67	1.47	Short	0.23	3
MOL90	(5S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione	Fructus Amomi	33.12	0.90	Short	0.79	1
MOL91	Stigmasta-5,22-dien-3-beta-yl acetate	Fructus Amomi	46.44	1.41	Short	0.86	3
MOL92	Coixenolide	Semen Coicis	32.40	1.09	Short	0.43	1
MOL93	2-Monoolein	Semen Coicis	34.23	0.32	Short	0.29	2
MOL94	Galuteolin	Semen Nelumbinis	2.70	-1.50	Short	0.79	3
MOL95	14-Methyl-24-methylene-dihydromangiferodiol	Semen Nelumbinis	36.87	0.79	Short	0.80	2
MOL96	4-Methyl-N-methylcoclaurine	Semen Nelumbinis	55.35	1.44	Long	0.26	2
MOL97	Gamabufotalin	Semen Nelumbinis	36.32	-0.29	Short	0.80	1