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

BMC Chemistry

Table 5 Quikprop calculation (for physiochemical properties) of Rhazya stricta compounds

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

Title	Name	M.W	HBD	HBA	QP logP	QP logS	QP logHERG	QP Caco2	QP logBB	%HOA	PSA	RO5v
M1	Akummidine	352.432	1	5	3.2	−3.5	−5.1	410.4	0.1	93	63	0
M2	Antirhine	296.411	2	4	3.1	−3.3	−5.6	583.1	0.1	95	40	0
M3	3-Epi-antirhine	296.411	2	4	3.1	−3.3	−5.6	583.1	0.1	95	40	0
M4	Aspidosespermidine	282.428	1	3	2.8	−1.9	−5.2	382.4	1.1	90	18	0
M5	Condylocarpine	322.406	0	3	4	−4.5	−5.5	735.5	0.4	100	48	0
M6	Dihydrocorynantheol	298.427	2	4	3.2	−3.6	−5.7	521.2	0.1	95	40	0
M7	Eburnamenine	278.396	0	2	4.1	−3.7	−5.2	2375.6	0.9	100	7	0
M8	Eburnamine	296.411	1	4	3.2	−3.1	−4.9	1159.1	0.5	100	27	0
M9	Eburnamonine	294.396	0	5	2.4	−2.1	−4.8	1051.6	0.6	95	32	0
M10	Geissoschizine	352.432	1	6	3	−4.4	−6.2	202.7	−0.4	86	79	0
M11	Isositsirikine	354.448	1	5	3.6	−3.9	−5.5	348.3	−0.1	94	68	0
M12	16-Epi-Z-isositsirikine	354.448	1	5	3.7	−4.6	−6.1	305.6	−0.2	93	71	0
M13	Leuconalm	326.394	2	6	2	−3.3	−3.7	600.6	−0.6	88	82	0
M14	Rhazinliam	294.396	1	3	4.1	−4.6	−4.2	3342.3	0.1	100	36	0
M15	Tetrahydrosecamine	680.929	0	7	8.5	−8.1	−8.1	198.9	0.2	92	75	2
M16	Presecamine	676.897	0	8	7.5	−5.7	−7.1	134.1	0	83	79	2
M17	Sewarine	338.405	1	4	3.3	−4.1	−5.3	305.7	0	91	69	0
M18	Stemmadenine	354.448	0	5	3.3	−3.4	−5.2	363.8	0	92	57	0
M19	Strictamine	322.406	0	6	2.4	−2.3	−4.7	624.1	0.4	91	47	0
M20	Strictosamide	498.532	5	15	0.6	−4	−5.9	94.5	−2.1	66	147	0
M21	Strictosidine	530.574	6	15	0.5	−2.6	−6.4	34.7	−1.7	19	164	3
M22	Taberonine	336.433	0	3	4	−4.1	−5.3	617.2	0.3	100	51	0
M23	Tetrahydrlstonine	352.432	1	6	3.2	−4.3	−6.1	573.5	0.3	95	59	0
M24	Vallesiachotamine	350.416	1	6	3.4	−5	−5.1	932	−0.6	100	81	0
M25	Aspidospermoise	428.527	3	12	0.2	−1.3	−5.9	16.8	−0.4	50	102	0
M26	Bhimbrine	354.448	1	5	3.6	−3.9	−5.5	370.7	−0.1	94	69	0
M27	Bhimbrine N-oxide	370.447	1	6	3.7	−3.2	−5.1	917.7	−0.7	100	79	0
M28	Rhazimine	350.416	0	8	2.4	−3.5	−6.7	333.6	0	86	67	0
M29	Rhazimanine	354.448	1	5	3.7	−4.6	−6.1	305.6	−0.2	93	71	0
M30	Rhazicine	368.432	0	7	1.6	−1	−5.5	56.9	0.3	68	88	0
M31	Leepacine	350.416	1	7	1.6	−1.7	−5.9	103.1	0.6	72	74	0
M32	2-Methoxy 1-2,dihydrorhazamine	382.458	0	8	1.8	−1.1	−5.7	113.2	0.6	74	72	0
M33	HR-1	370.447	1	6	3.8	−3.3	−5	1346.8	−0.5	100	70	0
M34	Vincanicine	322.406	0	4	3.1	−3.1	−4.7	454.4	0.2	93	62	0
M35	Rhazinaline	350.416	0	8	1.5	−1.3	−4.7	337	0.1	81	68	0
M36	beta-Sitosterol	414.713	1	2	7.5	−8.2	−4.4	4119.2	−0.2	100	21	1
M37	Ursolic acid	456.707	2	4	6.1	−6.8	−1.7	304.5	−0.4	94	60	1
M38	Stigmasterol	412.698	1	2	7.4	−8.1	−4.3	4119.2	−0.2	100	21	1
M39	Olenaolic acid	456.707	2	4	6.2	−7	−1.8	306	−0.4	95	60	1
M40	Rhazidigenine (rhazidine)	298.427	1	4	3.1	−3.1	−4.8	849.1	0.4	100	34	0
M41	N-methylleuconolam	340.421	1	7	2.4	−3.4	−3.8	1336.6	−0.3	100	66	0
M42	(+)-Quebranchamine	282.428	1	2	4.1	−4	−5	1678.5	0.7	100	15	0
M43	Polyneuridine	350.416	1	6	2.4	−3.1	−5	299.1	0	85	75	0
M44	(+)-Vincadiformine	338.449	0	3	4.1	−4.3	−5.2	655.8	0.3	100	49	0
M45	(−)-Vincadiformine	338.449	0	3	4.1	−4.3	−5.2	713	0.3	100	49	0
M46	Secamine	676.897	0	7	8.6	−8.3	−8.5	200.4	0.2	92	76	2
M47	Vincadine	340.464	0	3	4.6	−5.4	−6	637.6	0.2	100	46	0
M48	Bis-strictidine	560.824	2	3	7.9	−7.7	−5.8	1941.9	0.7	100	24	2
M51	Rhazisidine	614.829	1	5	8.8	−9.3	−7.6	1208.3	0.2	100	50	2
M52	Isorhazicine	368.432	0	7	1.6	−1.1	−5.7	49	0.2	66	88	0
M53	Rhazigine	618.861	1	5	8.9	−9.2	−8.6	153.6	0.1	92	65	2
M54	Strictisidine	348.401	0	8	1.5	−1.7	−5.1	270.9	0	79	74	0
M55	Strictamine-N-oxide	338.405	0	7	2.3	−0.9	−3.8	1371.3	−0.2	97	58	0
M56	Strictigine	278.396	0	4	3.1	−2.5	−4.7	1380.1	0.6	100	19	0
M57	Strictine	336.39	0	6	3.1	−3.3	−4.1	2156.2	−0.2	100	59	0
M58	Stricticine	338.405	0	5	2.9	−2.8	−4.9	836.2	0.5	96	65	0
M59	Strictalamine	292.38	0	6	1.6	−1.7	−4.7	602.9	0.4	86	50	0
M60	1,2-Dehydro-aspido-spermine	280.412	0	4	3.2	−2.7	−4.6	1558	0.7	100	15	0
M61	Tetrahydrosecodine	342.48	0	3	5	−5.1	−5.9	687.8	0	100	50	0
M62	Dihydrosecodine	340.464	0	3	5	−5.5	−6.5	632.6	−0.1	100	51	0
M63	Dihydrosecamine	678.913	0	7	8.6	−8	−8.1	214.4	0.2	93	75	2
M64	Dihydropresecamine	678.913	0	8	7.8	−6	−7	155.8	0.1	86	78	2
M65	Tetrahydropresecamine	680.929	0	8	7.8	−6.5	−7.3	144.9	0	85	80	2
M66	Rhazinol	294.396	1	5	1.2	−1.8	−4.6	581	0.3	83	40	0
M67	Rhazimol	352.432	0	6	2.4	−2	−4.8	572.5	0.2	90	60	0
M68	Rhazidigenine-N-oxide	314.427	1	5	3.1	−1.9	−4	1964.2	−0.2	100	46	0
M69	(−)-16R,21R-Omethyleburmanine	310.438	0	4	3.3	−3.3	−4.9	2470.6	−0.7	100	13	0
M70	Decarbomethoxy-15,20,16,17-tetrahydrosecodine	284.444	1	2	4.7	−4.6	−5.8	1672.7	0.5	100	18	0
M71	1,2-Dehydro-aspidospermidine-N-oxide	296.411	0	5	3.1	−1.2	−3.5	4109.3	0.2	100	29	0
M72	Rhazizine	368.432	0	7	2.5	−2.1	−4.5	1005.1	0.6	95	53	0
M73	15-Hydroxy-vincadifformine	354.448	1	5	3.2	−3.8	−5.3	302.4	−0.1	90	67	0
M74	Dihydroburnamenine	280.412	0	2	3.9	−3.6	−4.8	2470.6	0	100	5	0
M75	16s,16’-Decarboxy-tetrahydrosecamine	622.892	1	6	7.6	−6.1	−6.8	295.2	0.5	90	45	2
M76	Nor-C-fluorocuraine	292.38	0	3	2.8	−2.3	−3.8	512	0.4	92	52	0
M77	Strictibine	213.235	1	2	2.5	−3.3	−4.7	1789.3	−0.2	100	49	0

MW molecular weight, HBD hydrogen bond donors, HBA hydrogen bond acceptors, QPlogP predicted octanol/water partition coefficient, QPlogS predicted aqueous solubility, QPlogHERG predicted IC50 value for blockage of HERG K+ channels, QPCaco2 predicted Caco-2 cell permeability, QPlogBB predicted brain/blood partition coefficient, %HOA percentage of human oral absorption, PSA polar surface area, RO5v number of violations of Lipinski’s Rule of Five

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