Chemical and biological characterization of Melaleuca subulata (Cheel) Craven leaves’ volatile constituents supported by chemometric analysis and molecular docking

Elsayed, Heba E.; Ayoub, Iriny M.; Mady, Mohamed S.; Moharram, Fatma A.

doi:10.1186/s12906-024-04345-0

BMC Complementary Medicine and Therapies

Table 1 Average percent concentration (%) of the volatile components in Melaleuca subulata (Cheel) Craven leaves extracted using hydrodistillation (HD), headspace (HS), and supercritical fluid (SF) extraction methods

From: Chemical and biological characterization of Melaleuca subulata (Cheel) Craven leaves’ volatile constituents supported by chemometric analysis and molecular docking

No.	Compound	MF	M. wt.	RI_Exp^[a]	RI_Lit^[b]	HD	HS	SF
						Avergare % Conc. (n=3)
1.	2-Hexenal	C₆H₁₄O	98	827	832	------	1.13	------
2.	Isoamyl acetate	C₇H₁₄O₂	130	859	860	------	0.12	------
3.	Isobutyl isobutyrate	C₈H₁₆O₂	144	898	895	0.35	0.40	------
4.	α-Thujene	C₁₀H₁₆	136	909	909	1.85	0.80	1.86
5.	α-Pinene	C₁₀H₁₆	136	918	918	35.17	15.46	0.24
6.	Sabinene	C₁₀H₁₆	136	966	966	------	1.21	------
7.	β-Pinene	C₁₀H₁₆	136	980	980	1.36	------	------
8.	β-Myrcene	C₁₀H₁₆	136	987	987	1.20	1.50	------
9.	α-Phellandrene	C₁₀H₁₆	136	994	994	6.81	2.78	2.73
10.	3-Carene	C₁₀H₁₆	136	1000	1000	0.20	------	------
11.	(+)-4-Carene	C₁₀H₁₆	136	1007	1004	0.24	------	0.11
12.	p-Cymene	C₁₀H₁₄	134	1015	1015	5.92	1.49	0.23
13.	o-Cymene	C₁₀H₁₄	134	1015	1015	------	------	0.13
14.	Eucalyptol	C₁₀H₁₈O	154	1022	1022	34.32	67.75	1.89
15.	Limonene	C₁₀H₁₆	136	1025	1025	------	4.15	0.13
16.	trans-β-Ocimene	C₁₀H₁₆	136	1033	1033	------	0.06	------
17.	cis-β-Ocimene	C₁₀H₁₆	136	1039	1039	0.34	0.23	------
18.	γ-Terpinene	C₁₀H₁₆	136	1049	1049	1.17	0.42	------
19.	α-Terpinolene	C₁₀H₁₆	136	1079	1063	0.69	------	------
20.	Linalool	C₁₀H₁₈O	154	1090	1090	------	0.23	0.06
21.	Pinocarveol	C₁₀H₁₆O	152	1130	1130	0.24	------	------
22.	Terpinen-4-ol	C₁₀H₁₈O	154	1168	1168	4.87	2.38	0.12
23.	α-Terpineol	C₁₀H₁₈O	154	1183	1183	------	------	2.67
24.	5-Hydroxy-2,2,6,6-tetra-methyl-4-cyclohexene-1,3-dione	C₁₃H₁₈O₄	238	1256	1464.4	------	------	1.27
25.	Caryophyllene	C₁₅H₂₄	204	1410	1410	0.26	------	------
26.	Aromadendrene	C₁₅H₂₄	204	1431	1431	------	------	0.62
27.	Allo-aromadandrene	C₁₅H₂₄	204	1454	1454	------	------	0.22
28.	β-Humulene	C₁₅H₂₄	204	1489	1456	------	------	0.57
29.	α-Bisabolol	C₁₅H₂₆O	284	1503	1681	------	------	0.10
30.	Cinerolon	C₁₀H₁₄O₂	166	1513	1641	------	------	0.45
31.	Epiglobulol	C₁₅H₂₆O	222	1553	1580	0.15	------	0.34
32.	Isopulegone	C₁₀H₁₆O	152	1544	1173	------	------	23.46
33.	(-)-Spathulenol	C₁₅H₂₄O	220	1571	1572	0.32	------	0.91
34.	Globulol	C₁₅H₂₆O	222	1577	1577	1.64	------	0.65
35.	4-Caranone	C₁₀H₁₆O	152	1636	1197	------	------	0.59
36.	α-Phellandrene-dimer	C₂₀H₃₂	272	1784	1801.4	------	------	0.66
37.	Dehydrocostuslactone	C₁₅H₁₈O₂	230	1991	2006.7	------	------	0.39
38.	Phytol	C₂₀H₄₀O	296	2099	2103	------	------	1.34
39.	Behenic alcohol	C₂₂H₄₆O	326	2271	2456	------	------	0.21
40.	2-Methylhexacosane	C₂₇H₅₆	380	2575	2656	------	------	0.06
41.	Squalene	C₃₀H₅₀	410	2801	2814	------	------	6.44
42.	γ-Sitosterol	C₂₉H₅₀O	414	3030	3290	------	------	0.42
43.	dl-α-Tocopherol	C₂₉H₅₀O₂	430	3081	3112	------	------	0.37
44.	β-Sitosterol	C₂₉H₅₀O	414	3279	3203	------	------	0.59
45.	Phytyl decanoate	C₃₀H₅₈O₂	450	3517	2956.5	------	------	0.58
	Total identified compounds					97.10	100	50.41
	Non-oxygenated compounds					55.21	28.10	14.00
	Monoterpene hydrocarbons (MH)					54.95	28.10	5.43
	Sesquiterpene hydrocarbons (SH)					0.26	------	1.41
	Others					------	------	7.16
	Oxygenated compounds					41.89	72.01	36.41
	Oxygenated monoterpenes (OM)					39.43	70.36	29.24
	Oxygenated sesquiterpenes (OS)					2.11	------	2.39
	Others					0.35	1.65	4.78

MF Molecular formula, M. wt. Molecular weight, RIExp experimental retention index, RILit reference retention index

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