Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

Obaid, Abdullah Y.; Voleti, Sreedhara; Bora, Roop Singh; Hajrah, Nahid H.; Omer, Abdulkader M. Shaikh; Sabir, Jamal S. M.; Saini, Kulvinder Singh

doi:10.1186/s13065-017-0240-1

Table 4 Predicted solubility and pKa (acid and base) of various Rhazya stricta compounds

From: Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

ID	Name	Solubility	LogSW/LogSw	LogSw/pH	pKa (acid)	pKa (base)
1	Akuammidine	Soluble	−3.32	8.85	14.79	6.88
2	Antirhine	Soluble	−4.08	9.49	14.72	9.24
3	3-Epi-antirhine	Soluble	−4.08	9.49	14.72	9.24
4	Aspidosespermidine	Soluble	−2.34	10.82		9.94
5	Condylocarpine	Soluble	−3.13	9.36		7.98
6	Dihydrocorynantheol	Soluble	−4.04	9.57	15.08	9.37
7	Eburnamenine	Soluble	−4.6	8.92		8.61
8	Eburnamine	Soluble	−4.39	9.15	14.3
9	Eburnamonine	Soluble	−4.4	8.82		8.13
10	Geissoschizine	Insoluble	−3.64	6.59	4.73	8.25
11	Isositsirikine	Soluble	−4.1	9.16	14.29	8.49
12	16-Epi-Z-isositsirikine	Soluble	−4.1	9.16	14.29	8.49
13	leuconolam	Soluble	−1.83	6.71	11.76	0.36
14	Rhazinilam	Highly insoluble	−4.47	7		1.21
15	Tetrahydrosecamine	Soluble	−3.67	8.07	17.43	9.4
16	Presecamine	Soluble	−5.27	8.48	15.79	8.54
17	Sewarine	Soluble	−2.98	9.17	11.08	1.95
18	Stemmadenine	Soluble	−3.63	9.21	11.84	8.08
19	Strictamine	Insoluble	−4.47	7.7		5.74
20	Strictosamide	Soluble	−3.26	7	12.79	−1.64
21	Strictosidine	Soluble	−2.73	10.83	12.81	10.62
22	Tabersonine	Soluble	−2.99	9.25		7.64
23	Tetrahydroalstonine	Soluble	−4.4	8.89	18.03	8.27
24	Vallesiachotamine	Highly insoluble	−5.21	7.45	17.46	6.08
25	Aspidospermiose	Soluble	−0.19	9.81	10.11	9.88
26	Bhimberine	Soluble	−4.1	9.16	14.29	8.49
27	Bhimbhrine N-oxide	Soluble	0.4	9.66	14.2	5.17
28	Rhazimine	Soluble	−2.89	8.9		6.51
29	Rhazimanine	Soluble	−4.1	9.16	14.29	8.49
30	Rhazicine	Soluble	−1.6	8.94	11.3	6.36
31	Leepacine	Soluble	−1.84	9.43		6.69
32	2-Methoxy-1,2-dihydrorhazimine	Soluble	−2.18	9.15		6.3
33	HR-1	Soluble	0.43	8.55	12.69	4.6
34	Vincanicine	Soluble	−2.67	9.67		8.16
35	Rhazinaline	Insoluble	−4.14	7.47		5.03
36	Beta-sitosterol	Highly insoluble	−7.6	7	15.03
37	Ursolic acid	Highly insoluble	−6	6.01	15.18
38	Stigmasterol	Highly insoluble	−7.52	7	15.03
39	Oleanolic acid	Highly insoluble	−6.02	6.04	15.18
40	Rhazidigenine	Soluble	−3.2	9.92	12.43	8.82
41	N-methylleuconolam	Soluble	−1.52	6.55	11.62	0.09
42	(+)-Quebrachamine	Soluble	−4.15	9.55	17.84	9.74
43	Polyneuridine	Soluble	−3.2	8.46	17.19	6.11
44	(+)-Vincadiformine	Soluble	−3.06	10.04		9.33
45	(−)-Vincadifformine	Soluble	−3.06	10.04		9.33
46	Secamine	Soluble	−5.12	8.22	17.34	8.71
47	Vincadine	Soluble	−4.23	9.28	16.98	9.11
48	Bis-strictidine	Insoluble	−6.11	7.79		7.57
49	3,14-Dehydrorhazigine	Highly insoluble	−5.89	8.12		10.62
50	16-Hydrorhazisidine	Soluble	−5.05	8.28	13.98	10.8
51	Rhazisidine	Insoluble	−5.56	8.2	17.47	8.76
52	Isorhazicine	Soluble	−1.6	8.94	11.3	6.36
53	Rhazigine	Soluble	−4.44	7.7	17.45	8.89
54	Strictisidine	Soluble	−2.18	8.18		4.27
55	Strictamine-N-oxide	Soluble	−0.67	8.73		4.17
56	Strictigine	Soluble	−4.07	8.83		7.71
57	Strictine	Highly insoluble	−4.79	7.36		5.41
58	Stricticine	Soluble	−3.68	9.33		8.43
59	Strictalamine	Insoluble	−3.94	8.04		5.87
60	1,2-Dehydroaspidospermidine(eburenine)	Soluble	−2.84	10.23		9.38
61	Tetrahydrosecodine	Soluble	−3.85	9.67	16.75	9.33
62	Dihydrosecodine	Soluble	−3.84	9.44	16.66	8.73
63	Dihydrosecamine	Soluble	−4.61	8.3	17.43	9.4
64	Dihydropresecamine	Soluble	−4.78	8.28	15.88	9.16
65	Tetrahydropresecamine	Soluble	−3.89	8.23	15.88	9.65
66	Rhazinol	Insoluble	−4.1	8.25	14.53	6.3
67	Rhazimol	Insoluble	−4.24	7.67	14.53	5.45
68	Rhazidigenine-N-oxide	Soluble	0.5	8.35	11.98	49.2
69	(−)16R,21R-omethyleburnamine	Soluble	−4.93	8.73		8.66
70	Decarbomethoxy-15,20,16,17-tetrahydros	Soluble	−3.79	9.81	17.83	9.46
71	1-2-Dehydroasidospermidine-N-oxide	Soluble	−1.2	8.95		4.82
72	Rhazizine	Soluble	−2.61	9.2		7.31
73	15-Hydroxyvincadifformine	Soluble	−2.36	9.88	14.4	8.46
74	Dihydroeburnamenine	Soluble	−4.72	9.06		9.41
75	16s,16’-Decarboxytetra-hydrosecamine	Soluble	−3.5	7.88	17.43	9.4
76	Nor-C-fluorocurarine	Soluble	−2.4	9.8		8.14
77	Strictibine	Insoluble	−3.7	7		1.06

Solubility solubility classifications, LogSW/LogSw ratio of solubility in water vs. intrinsic solubility, LogSw/pH solubility in water at pH 7.0, pKa (acid) pKa in acidic pH, pKa(base) pKa in basic pH

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