Compound ID	CDAMM00027
Common name	L-Glutamine
IUPAC name	(2S)-2,5-diamino-5-oxopentanoic acid
Molecular formula	C₅H₁₀N₂O₃

Experimental data

Retention time	6.33
Adduct	[M+H]+
Actual mz	147.077
Theoretical mz	147.076
Error	4.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.6119

Identifiers and class information

Inchi key	ZDXPYRJPNDTMRX-VKHMYHEASA-N
Smiles	C(CC(=O)N)C(C(=O)O)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Clitoria ternatea L.

Piper longum L.

External sources

HMDB ID	HMDB0000641
KNApSAcK ID	C00001359
FooDB ID	FDB012164
DrugBank ID	DB00130
ChEBI ID
Pubchem Compound ID	5961
PlantCyc ID	GLN
UNPD ID	UNPD3701
Coconut ID	CNP0361973
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	146.146
Computed dipole moment(dipole)	3.465
Total solvent accessible surface area (SASA)	339.544
Hydrophobic component of SASA (FOSA)	79.647
Hydrophilic component of SASA (FISA)	259.896
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	519.611
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0231102
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0362203
Globularity descriptor (glob)	0.920565
Predicted polarizability in cubic angstroms (QPpolrz)	11.43
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.061
Predicted octanol/gas partition coefficient (QPlogPoct)	14.104
Predicted water/gas partition coefficient (QPlogPw)	16.715
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.196
Predicted aqueous solubility (QPlogS)	1.225
Conformation-independent predicted aqueous solubility (CIQPlogS)	1.029
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.362
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.08
Predicted brain/blood partition coefficient (QPlogBB)	-1.384
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.909
Predicted skin permeability, log Kp (QPlogKp)	-7.892
PM3 calculated ionization potential (IP(ev))	9.973
PM3 calculated electron affinity (EA(eV))	-1.019
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.393
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	2.977
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	37.476
Van der Waals surface area (PSA)	127.319
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
P09960	LTA4H	Leukotriene A4 hydrolase	T03691	SEA
Q14833	GRM4	Metabotropic glutamate receptor 4	T99402	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P43005	SLC1A1	Excitatory amino acid transporter 3	T31721	SEA
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SEA
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
P42262	GRIA2	Glutamate receptor ionotropic, AMPA 2	T42392	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P09211	GSTP1	Glutathione S-transferase Pi	T21669	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q92820	GGH	Gamma-glutamyl hydrolase	T71646	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
P09210	GSTA2	Glutathione S-transferase A2	T53510	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
Q9BWQ3	ASCT2	Alanine/serine/cysteine transporter 2	T59493	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA
Q16348	PEPT2	Solute carrier family 15 member 2	T52067	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16117	DI0173	Headache	[ICD-11: 8A80-8A84]	P29475	NOS1
T16117	DI0264	Migraine	[ICD-11: 8A80]	P29475	NOS1
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T06046	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P29474	NOS3
T03691	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P09960	LTA4H
T99402	DI0331	Parkinsonism	[ICD-11: 8A00]	Q14833	GRM4
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T42392	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42262	GRIA2
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T62390	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	P07101	TH
T62390	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P07101	TH
T99912	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q16719	KYNU
T99912	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q16719	KYNU
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T21669	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P09211	GSTP1
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3