Uncovering the Molecular Mechanism of the Qiang-Xin 1 Formula on Sepsis-Induced Cardiac Dysfunction Based on Systems Pharmacology

Table 1

Active compounds and their corresponding ADME parameters in the QX1 formula.

Molecular ID	Compounds	Herb	OB	Caco-2	DL	HL	Degree	Structure
MOL01	Palmitic acid	FL	19.30	1.09	0.10	0.00	10
MOL02	Quercetin	HQ/SHHZ	46.43	0.05	0.28	14.40	56
MOL03	Jaranol	HQ	50.83	0.61	0.29	15.50	10
MOL04	(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	FL	30.93	0.01	0.81	6.81	3
MOL05	Trametenolic acid	FL	38.71	0.52	0.80	7.78	4
MOL06	Cerevisterol	FL	37.96	0.28	0.77	5.31	4
MOL07	Hederagenin	HQ/FL	36.91	1.32	0.75	5.35	15
MOL08	n-Coumaroyltyramine	SHHZ	85.63	0.69	0.20	4.82	8
MOL09	Isorhamnetin	HQ	49.60	0.31	0.31	14.34	15
MOL10	Beta-sitosterol	SHHZ	36.91	1.32	0.75	5.36	24
MOL11	3,9-Di-O-methylnissolin	HQ	53.74	1.18	0.48	9.00	17
MOL12	Bifendate	HQ	31.10	0.15	0.67	17.96	9
MOL13	Formononetin	HQ	69.67	0.78	0.21	17.04	16
MOL14	Calycosin	HQ	47.75	0.52	0.24	17.10	11
MOL15	Kaempferol	HQ/SHHZ	41.88	0.26	0.24	14.74	41
MOL16	(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one	SHHZ	42.36	0.38	0.21	16.83	11
MOL17	Poriferasterol	DS	43.83	1.44	0.76	5.34	4
MOL18	(-)-Taxifolin	SHHZ	60.51	-0.24	0.27	14.37	10
MOL19	Dehydrotanshinone II A	DS	43.76	1.02	0.40	23.71	13
MOL20	Chryseriol	SHHZ	35.85	0.39	0.27	16.31	10
MOL21	Taxifolin	SHHZ	57.84	-0.23	0.27	14.41	11
MOL22	Eriodictyol	SHHZ	71.79	0.17	0.24	15.81	12
MOL23	2-Isopropyl-8-methylphenanthrene-3,4-dione	DS	40.86	1.23	0.23	14.89	19
MOL24	3α-HydroxytanshinoneIIa	DS	44.93	0.53	0.44	23.78	10
MOL25	(E)-3-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-benzofuran-4-yl]acrylic acid	DS	48.24	0.18	0.31	8.87	6
MOL26	Formyltanshinone	DS	73.44	0.54	0.42	24.12	10
MOL27	Przewaquinone B	DS	62.24	0.39	0.41	24.94	10
MOL28	Przewaquinone C	DS	55.74	0.42	0.40	23.70	15
MOL29	Przewaquinone F	DS	40.31	-0.09	0.46	22.45	8
MOL30	Sclareol	DS	43.67	0.84	0.21	4.71	4
MOL31	Tanshinaldehyde	DS	52.47	0.57	0.45	23.49	10
MOL32	Tanshinol A	DS	21.31	0.36	0.41	0.00	10
MOL33	Danshenol B	DS	57.95	0.53	0.56	4.28	7
MOL34	Danshenol A	DS	56.97	0.33	0.52	5.15	15
MOL35	Cryptotanshinone	DS	52.34	0.95	0.40	17.30	14
MOL36	Danshenspiroketallactone	DS	50.43	0.88	0.31	15.19	16
MOL37	Deoxyneocryptotanshinone	DS	49.40	0.85	0.29	27.17	14
MOL38	Dihydrotanshinone I	DS	45.04	0.95	0.36	18.32	16
MOL39	Isocryptotanshinone	DS	54.98	0.93	0.39	31.92	14
MOL40	Isotanshinone II	DS	49.92	1.03	0.40	24.73	11
MOL41	Isotanshinone I	DS	29.72	1.01	0.36	0.00	12
MOL42	Manool	DS	45.04	1.28	0.20	5.81	2
MOL43	Methyltanshinonate	DS	19.19	0.56	0.55	0.00	11
MOL44	Miltionone I	DS	49.68	0.35	0.32	41.49	16
MOL45	Miltirone	DS	38.76	1.23	0.25	14.82	15
MOL46	Neocryptotanshinone	DS	52.49	0.35	0.32	14.46	12
MOL47	Prolithospermic acid	DS	64.37	0.10	0.31	8.82	10
MOL48	Tanshindiol B	DS	42.67	0.05	0.45	22.25	7
MOL49	Przewaquinone E	DS	42.85	-0.04	0.45	22.44	7
MOL50	Tanshinone IIa	DS	49.89	1.05	0.40	23.56	19
MOL51	Tanshinone VI	DS	45.64	0.48	0.30	15.21	12
MOL52	2-(4-Hydroxyphenyl)ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	SHHZ	93.36	0.68	0.21	5.24	5
MOL53	Schisanhenol	WWZ	22.98	1.88	0.06	0.00	8
MOL54	4,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol	WWZ	30.71	0.66	0.83	9.40	1
MOL55	Angeloylgomisin H	WWZ	29.70	1.83	0.09	0.00	3
MOL56	Schizandrer B	WWZ	25.37	0.10	0.04	0.00	2
MOL57	Clupanodonic acid	WWZ	30.69	0.63	0.78	5.09	3
MOL58	Gomisin D	WWZ	32.68	0.73	0.83	8.50	2
MOL59	Gomisin H	WWZ	34.84	0.60	0.86	9.54	2
MOL60	Schisanhenol acetate	WWZ	27.20	1.86	0.02	0.00	4
MOL61	Schizonepetoside A	WWZ	48.80	1.39	0.03	11.35	4
MOL62	Thuja alcohol	WWZ	46.27	1.08	0.84	8.72	5
MOL63	Kaempferol-3-O-α-L-rhamnoside	SHHZ	41.88	-1.29	0.69	16.15	1