System Prediction and Validation of TCM for Chronic Myeloid Leukemia Treatment from the Perspective of Low-Toxicity Chemotherapy: A Stilbene α-Viniferin Has a Proapoptotic Effect on K562 Cells via the Mitochondrial Pathway

Table 1

The ADME properties in silico of 32 candidate compounds via admetSAR prediction.

Compounds	Absorption		Metabolism (CYP450 isoform inhibitor)
	HIA	Caco-2	1A2	2C9	2D6	2C19	3A4	Score
Majudin	0.9933	0.6835	0.9774	0.8257	0.8931	0.9296	0.7959	3.48407919
Bergapten	0.9964	0.5379	0.9107	0.8949	0.8931	0.8994	0.8123	3.47147818
Sesamin	1	0.5774	0.9106	0.8949	0.8932	0.8994	0.796	3.46096872
Suchilactone	0.9884	0.7833	0.6598	0.9399	0.8096	0.9801	0.9591	3.39143188
Isorhamnetin	0.9783	0.8866	0.9218	0.756	0.6993	0.8648	0.7348	3.12557861
Ammidin	0.9962	0.5187	0.8503	0.7199	0.7115	0.8977	0.7497	3.08492296
8-Geranoxy-5-methoxypsoralen	0.9924	0.5556	0.8058	0.7084	0.788	0.8398	0.7848	3.0808701
Cnidilin	0.9925	0.5243	0.8169	0.5477	0.641	0.8984	0.6951	2.82470425
Naringenin	0.967	0.7533	0.9106	0.8949	−0.7463	0.8994	0.8988	2.12533827
Genkwanin	0.9921	0.929	0.9378	0.9385	−0.8253	0.9012	0.7232	2.00309141
Diosmetin	0.9783	0.8866	0.9218	0.756	−0.6993	0.8648	0.7348	1.92963575
Chrysoeriol	0.9783	0.8866	0.9218	0.756	−0.6993	0.8648	0.7348	1.92963575
Kaempferide	0.9783	0.8866	0.9218	0.756	−0.6993	0.8648	0.7348	1.92963575
Syringetin	0.9719	0.8896	0.8668	0.6258	−0.6249	0.8187	0.7817	1.83717389
4′-Methylpinosylvin	0.9968	0.9191	0.9614	0.903	−0.8899	0.886	0.5	1.78240889
Dehydrodieugenol	0.9721	0.8004	0.744	0.797	−0.7521	0.9261	0.6365	1.75847413
Moracin M	0.9964	0.6043	0.9061	0.7842	−0.8215	0.7031	0.804	1.74936332
Kaempferol	0.9855	0.7447	0.9108	0.8948	−0.9083	0.6434	0.7241	1.66803093
Morin	0.9855	0.7447	0.9108	0.8948	−0.9083	0.6434	0.7241	1.66803093
Notoptol	0.9762	0.5537	0.7233	0.7758	−0.6654	0.7588	0.6368	1.66419893
Dihydroresveratrol	0.9503	0.8604	0.7749	0.742	−0.8326	0.8434	0.7201	1.65802923
Cis-resveratrol	0.9952	0.8915	0.9106	0.7068	−0.9226	0.8052	0.7539	1.65443638
Cis-pinosylvin	0.9948	0.9014	0.9177	0.6648	−0.9171	0.8322	0.6678	1.5974595
Oxysanguinarine	0.9841	0.7216	0.8373	−0.8557	0.5126	0.7982	0.669	1.50874759
α-Viniferin	1	0.6216	0.9277	0.9497	−0.7239	0.8042	−0.6358	1.13587144
(1H,3H-Furo[3,4-c]furan-3a(4H)-ol, dihydro-1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4S,6aR)-)	0.5176	0.6408	0.6819	0.5427	−0.8266	0.5876	0.542	1.10669817
Isoflavone	1	0.8727	0.9662	0.7441	−0.9436	0.9213	−0.6675	0.88838768
4,7-Dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan	0.9889	0.9077	0.7694	0.565	−0.6802	0.7659	−0.6223	0.71368052
6,8-Dihydroxy-7-methoxyxanthone	0.9306	0.9044	0.9724	−0.6549	−0.6476	0.6923	0.6321	0.67863562
(−)-Medioresinol	0.9944	0.763	−0.5381	0.6912	−0.8313	0.7443	0.5296	0.34602068
(+)-Medioresinol	0.9944	0.763	−0.5381	0.6912	−0.8313	0.7443	0.5296	0.34602068
Torachrysone	0.9803	0.92	0.9469	−0.7326	−0.8119	0.5056	0.5459	0.2491008