Potential JAK2 Inhibitors from Selected Natural Compounds

	A	B	C	D	E	F	G	H	I	J
1	PubChem entry	Ligand name	ΔGbinding	Inhibition constant	Typical dose	Where?	Moles	Bioavailability	Half Life	Moles * Bio / Inhibition constant

2	(D) Control inhibitors
3	25126798	Ruxolitinib	−6.33	23.01 μM	10mg	Prescription drug	0.0326 mmol	0.95	3 hr	1.345936549
4	5494425	1ZA	−6.55	15.89 μM
5	(A) Flavonoids
6	5281675	Orientin	−14.49	23.81 pM	4.6mg	Rooibos tea (2g)	0.01 mmol	20%	20 min	86956.52174
7	44258844	Kaempferol 3-rutinoside-4′-glucoside	−12.54	643.71 pM
8	5280441	Vitexin	−12.07	1.42 nM
9	5280804	Isoquercitrin	−11.69	2.68 nM
10	5353915	Quercetin-3-rhamnoside	−11.16	6.64 nM
11	5280459	Quercitrin	−11.03	8.29 nM
12	5318767	Nicotiflorin	−10.86	10.88 nM
13	10095180	Kaempferol 7-O-glucoside	−10.68	14.89 nM
14	5282102	Astragalin	−10.62	16.45 nM
15	5280637	Cynaroside	−10.40	23.77 nM
16	5280704	Apigenin-7-glucoside	−10.19	33.67 nM	50mg
17	44258853	Kaempferol 3-rutinoside-7-sophoroside	−10.02	44.96 nM
18	5280805	Rutin	−9.97	49.29 nM	100mg	Wobenzyme (2 pills)	0.164 mmol	20%	10hr	669.3877551
19	72936	Sophoraflavanone G	−9.79	66.64 nM
20	5281600	Amentoflavone	−9.66	83.58 nM
21	471	Dihydroquercetin	−9.55	99.31 nM
22	5280544	Herbacetin	−9.45	117.75 nM
23	5280343	Quercetin	−9.16	191.44 nM	250mg	Pure Encapsulations Quercetin	0.827 mmol	10%	11hr	432.9842932
24	9911508	Astragarin	−9.05	232.52 nM
25	442664	Vicenin-2	−8.95	273.18 nM
26	439533	Taxifolin	−8.81	348.58 nM
27	5281672	Myricetin	−8.70	419.29 nM
28	5281654	Isorhamnetin	−8.51	577.45 nM
29	5316673	Afzelin	−8.41	681.83 nM
30	5281614	Fisetin	−8.35	752.61 nM	100mg	Double wood Fisetin	0.349 mmol	44%	3.1 hr	204.2021277
31	5281612	Diosmetin	−8.33	783.91 nM
32	5281670	Morin	−8.15	1.05 μM
33	5280445	Luteolin	−8.07	1.22 μM
34	5280681	3-O-Methylquercetin	−7.85	1.77 μM
35	25201019	Ponciretin	−7.82	1.86 μM
36	5280863	Kaempferol	−7.80	1.93 μM
37	5317435	Fustin	−7.75	2.97 μM
38	638278	Isoliquiritigenin	−7.63	2.55 μM
39	124052	Glabridin	−7.49	3.24 μM
40	5281607	Chrysin	−7.48	3.30 μM
41	1203	Epicatechin	−7.39	3.82 μM	80mg		0.276 mmol	0.95	3 hr	68.63874346
42	5280443	Apigenin	−7.39	7.12 μM	50mg
43	72281	Hesperetin	−7.38	3.90 μM
44	639665	XanthohuMol	−7.30	4.44 μM
45	5318998	Licochalcone A	−7.13	5.96 μM
46	9064	Catechin	−7.10	6.23 μM
47	14309735	Xanthogalenol	−6.92	8.51 μM
48	443639	Epiafzelechin	−6.81	10.11 μM
49	629440	Hemileiocarpin	−6.71	12.06 μM
50	10680	Flavone	−5.86	50.71 μM
51	5280378	Formononetin	−5.73	63.22 μM
52
53	(B) Anthraquinones
54	442731	Pulmatin (chrysophanol-8-0-glucoside)	−10.76	13.07 nM
55	99649	Emodin-8-glucoside	−10.71	14.02 nM
56	126456371	Aloe emodin 8-glucoside	−8.89	305.84 nM
57	6683	Purpurin	−8.48	549.18 nM
58	3220	Emodin	−8.43	659.07 nM
59	10207	Aloe-emodin	−8.17	1.02 μM
60	10208	Chrysophanol	−8.05	1.26 μM
61	10168	Rhein	−8.04	1.28 μM
62	3663	Hypericin	−7.97	1.43 μM
63	361510	Emodic acid	−7.88	1.68 μM
64	10459879	Sennidin B	−7.86	1.74 μM
65	10639	Physcion	−7.79	1.94 μM
66	2950	Danthron	−7.77	2.02 μM
67	6293	Alizarin	−7.68	2.35 μM
68	101286218	Rhodoptilometrin	−7.49	3.25 μM
69	3083575	Obtusifolin	−6.58	15.00 μM
70	160712	Nordamnacanthal	−6.36	21.69 μM
71	92826	Sennidin A	−6.22	27.43 μM
72	124062	Rubiadin	−6.15	31.02 μM
73	442753	Knipholone	−6.11	146.75 μM
74	2948	Damnacanthal	−5.67	70.16 μM
75
76	(C) Cinnamic acids
77	1794427	Chlorogenic acid	−11.87	1.98 nM	50mg		0.141 mmol	30%	1hr	21.36363636
78	6124212	Cynarin	−11.87	1.99 nM
79	5281792	Rosmarinic acid	−10.48	20.66 nM
80	5281759	Caffeic acid 3-glucoside	−8.06	1.24 μM
81	5281787	Caffeic acid phenethyl ester	−7.84	1.99 μM
82	637540	o-Coumaric acid	−6.29	24.45 μM
83	5372945	N-p-coumaroyltyramine	−6.28	24.94 μM
84	637775	Sinapinic acid	−5.65	72.61 μM
85	689043	Caffeic acid	−5.63	75.13 μM
86	445858	Ferulic acid	−5.23	145.82 μM
87	444539	Cinnamic acid	−4.97	228.75 μM
88	637542	p-Coumaric acid	−4.88	264.73 μM
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