Exploration of Neuroscience

Table 1. GC-MS-identified compounds present in P. amarus.

S/N	PubChem CID	IUPAC name	SMILE
1	26970	2-butyl-3-methyloxirane	CCCCC1C(O1)C
2	538757	2,4-dihydroxy-2,5-dimethylfuran-3-one	CC1=C(C(=O)C(O1)(C)O)O
3	119838	3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one	CC1=C(C(=O)C(CO1)O)O
4	569521	ethyl 3-[1-benzoyl-3-(2-chloroethyl)piperidin-4-yl]propanoate	CCOC(=O)CCC1CCN(CC1CCCl)C(=O)C2=CC=CC=C2
5	5362893	(E)-4-methylhept-4-en-3-one	CC/C=C(\\C)/C(=O)CC
6	332	4-ethenyl-2-methoxyphenol	COC1=C(C=CC(=C1)C=C)O
7	137829	1-cyclohexylethanol	CC(C1CCCCC1)O
8	26396	6-ethenyl-2,2,6-trimethyloxan-3-ol	CC1(C(CCC(O1)(C)C=C)O)C
9	536968	3-methyl-4-methylidenehexan-2-one	CCC(=C)C(C)C(=O)C
10	573554	8a-(4-hydroxyphenoxy)-5,6,7,8-tetrahydro-3H-chromen-2-one	C1CCC2(C(=CCC(=O)O2)C1)OC3=CC=C(C=C3)O
11	8973	(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-methoxyhexanal	CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O
12	5364432	methyl (E)-octadec-11-enoate	CCCCCC/C=C/CCCCCCCCCC(=O)OC
13	5364412	(3Z,13Z)-2-methyloctadeca-3,13-dien-1-ol	CCCC/C=C\\CCCCCCCC/C=C\\C(C)CO
14	29775	5-ethylheptan-2-ol	CCC(CC)CCC(C)O
15	31260	3-methylbutan-1-ol	CC(C)CCO
16	68165	1-(propoxymethoxy)propane	CCCOCOCCC
17	7884	4-methoxy-4-methylpentan-2-one	CC(=O)CC(C)(C)OC
18	538762	ethyl 2-(acetyloxymethyl)-3-hydroxypropanoate	CCOC(=O)C(CO)COC(=O)C
19	14818495	(2R,4R)-2-ethenyl-2,4-dimethyl-1,3-dioxolane	C[C@@H]1CO[C@@](O1)(C)C=C
20	102967	2,4,5-trimethyl-1,3-dioxolane	CC1C(OC(O1)C)C
21	18632	2,3-dimethyloxirane	CC1C(O1)C
22	536113	4,5-dimethyl-1,3-dioxolan-2-one	CC1C(OC(=O)O1)C
23	243	benzoic acid	C1=CC=C(C=C1)C(=O)O
24	569842	[[1-(benzoyloxycarbamoyl)cyclobutanecarbonyl]amino] benzoate	C1CC(C1)(C(=O)NOC(=O)C2=CC=CC=C2)C(=O)NOC(=O)C3=CC=CC=C3
25	10866899	[(2R)-1-oxopropan-2-yl] benzoate	C[C@H](C=O)OC(=O)C1=CC=CC=C1
26	519408	4,5-dimethylhex-4-en-3-one	CCC(=O)C(=C(C)C)C
27	237332	5-(hydroxymethyl)furan-2-carbaldehyde	C1=C(OC(=C1)C=O)CO
28	5364923	(E)-5-methylhept-4-en-3-one	CC/C(=C/C(=O)CC)/C
29	249941306 (SID)	1,2-Bis(2,6-dimethylphenyl)diazene 1,2-dioxide
30	555485	2,7-dioxatricyclo[4.4.0.03,8]deca-4,9-diene	C1=CC2C3C=CC(C1O3)O2
31	69275	(4-nitrophenyl)methanol	C1=CC(=CC=C1CO)[N+](=O)[O-]
32	8390	4-methyl-3-nitroaniline	CC1=C(C=C(C=C1)N)[N+](=O)[O-]
33	542280	2-(oxan-2-yloxy)propanoic acid	CC(C(=O)O)OC1CCCCO1
34	542173	undec-10-enyl 2-methoxyacetate	COCC(=O)OCCCCCCCCCC=C
35	542172	oct-7-en-2-ol	CC(CCCCC=C)O
36	547752	[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate	CC(=O)OCC1=CCC(CC1)C(C)(C)O
37	547974	[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] acetate	CC1=CC(C(CC1)C(C)(C)O)OC(=O)C
38	10975	2-methyl-6-methylideneoct-7-en-2-ol	CC(C)(CCCC(=C)C=C)O
39	361986	bicyclo[3.3.1]non-6-en-3-ol	C1C=CC2CC1CC(C2)O
40	7989	hex-5-en-2-one	CC(=O)CCC=C
41	564977	1,2,3,5,6,7,8,8a-octahydroborolo[1,2-a]borinine	B12CCCCC1CCC2
42	418	cyclohexa-3,5-diene-1,2-diol	C1=CC(C(C=C1)O)O
43	533436	3-oxatricyclo[3.3.2.02,4]dec-7-en-6-one	C1CC2C3C(C1C=CC2=O)O3
44	12174	3-(furan-2-yl)prop-2-enal	C1=COC(=C1)C=CC=O
45	247323	6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol	COC1C(C(OC(C1O)O)CO)O
46	143402	2-(1,2-dihydroxyethyl)-5-methoxyoxolane-3,4-diol	COC1C(C(C(O1)C(CO)O)O)O
47	70151778	(2S,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-methoxyoxolane-3,4-diol	CO[C@H]1[C@H]([C@@H]([C@@H](O1)[C@@H](CO)O)O)O
48	5364425	methyl (E)-octadec-10-enoate	CCCCCCC/C=C/CCCCCCCCC(=O)OC
49	637517	(E)-octadec-9-enoic acid	CCCCCCCC/C=C/CCCCCCCC(=O)O
50	5364507	methyl (E)-octadec-14-enoate	CCC/C=C/CCCCCCCCCCCCC(=O)OC
51	5364506	methyl (E)-octadec-13-enoate	CCCC/C=C/CCCCCCCCCCCC(=O)OC
52	5364471	(Z)-tetradec-9-enal	CCCC/C=C\\CCCCCCCC=O
53	5364495	(Z)-hexadec-11-enal	CCCC/C=C\\CCCCCCCCCC=O
54	5364497	(Z)-octadec-13-enal	CCCC/C=C\\CCCCCCCCCCCC=O
55	5364465	(3E,11E)-tetradeca-3,11-dien-1-ol	CC/C=C/CCCCCC/C=C/CCO

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Supplementary materials

The supplementary tables for this article are available at: https://www.explorationpub.com/uploads/Article/file/1006152_sup_1.pdf. Other supplementary material for this article is available at: https://www.explorationpub.com/uploads/Article/file/1006152_sup_2.pdf.

Declarations

Author contributions

MNM: Conceptualization, Methodology, Writing—original draft, Writing—review & editing, Formal analysis. NIA: Investigation, Writing—original draft, Writing—review & editing. OMA: Investigation, Writing—original draft, Writing—review & editing. OHA: Investigation, Writing—original draft, Writing—review & editing. ATO: Investigation, Writing—original draft, Writing—review & editing. YAA: Investigation, Writing—original draft, Writing—review & editing. AOR: Writing—review & editing. MFO: Investigation, Writing—original draft, Writing—review & editing. OOA: Conceptualization, Writing—review & editing, Supervision, Project administration. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

The datasets (the associated disease genes and the compound targets) used for this study can be found in GeneCard, SwissTargetPrediction, and Superpred.

Funding

This research received no external funding.

Copyright

Publisher’s note

Open Exploration maintains a neutral stance on jurisdictional claims in published institutional affiliations and maps. All opinions expressed in this article are the personal views of the author(s) and do not represent the stance of the editorial team or the publisher.

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