Compound ID	CDAMM00354
Common name	gamma-Glutamylmethionine
IUPAC name	(2S)-2-amino-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
Molecular formula	C₁₀H₁₈N₂O₅S

Experimental data

Retention time	58.105
Adduct	[M+H]+
Actual mz	279.096
Theoretical mz	279.101
Error	13.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.42

Identifiers and class information

Inchi key	RQNSKRXMANOPQY-WZTWBHKBNA-N
Smiles	O=C(O)C(N)CCC(=O)NC(C(=O)O)CCSC
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Plumbago zeylanica Linn.

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID	HMDB0034367
KNApSAcK ID
FooDB ID	FDB012741
DrugBank ID
ChEBI ID	CHEBI:82965
Pubchem Compound ID	7009567
PlantCyc ID
UNPD ID	UNPD26674
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	278.323
Computed dipole moment(dipole)	11.545
Total solvent accessible surface area (SASA)	553.601
Hydrophobic component of SASA (FOSA)	241.264
Hydrophilic component of SASA (FISA)	278.266
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	34.071
Total solvent accesible volume (volume)	922.233
Number of hydrogen bond donors (donorHB)	4.25
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.144533
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0269983
Globularity descriptor (glob)	0.82768
Predicted polarizability in cubic angstroms (QPpolrz)	24.333
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.834
Predicted octanol/gas partition coefficient (QPlogPoct)	20.039
Predicted water/gas partition coefficient (QPlogPw)	16.06
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.087
Predicted aqueous solubility (QPlogS)	-1
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.374
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.057
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.225
Predicted brain/blood partition coefficient (QPlogBB)	-2.265
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.261
Predicted skin permeability, log Kp (QPlogKp)	-7.75
PM3 calculated ionization potential (IP(ev))	9.205
PM3 calculated electron affinity (EA(eV))	0.053
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.327
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	3.128
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	26.274
Van der Waals surface area (PSA)	158.441
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P09960	LTA4H	Leukotriene A4 hydrolase	T03691	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
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
P09211	GSTP1	Glutathione S-transferase Pi	T21669	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
P04439	HLA-A	HLA class I histocompatibility antigen A-3	T08985	SEA
Q16581	C3AR1	C3a anaphylatoxin chemotactic receptor	T30219	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q92820	GGH	Gamma-glutamyl hydrolase	T71646	SEA
P29371	TACR3	Neurokinin 3 receptor	T29683	SEA
Q08752	PPID	Peptidyl-prolyl cis-trans isomerase D	T52447	SEA
P22102	GART	GAR transformylase	T72042	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
P21462	FPR1	Formyl peptide receptor 1	T87831	SEA
Q04756	HGFAC	Hepatocyte growth factor activator	T38584	SEA
P09210	GSTA2	Glutathione S-transferase A2	T53510	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
P09958	FUR	HUMAN dibasic-processing enzyme	T98945	SEA
Q9Y4G9	PCSK6	Proprotein convertase subtilisin/kexin type 6	T86503	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
Q16348	PEPT2	Solute carrier family 15 member 2	T52067	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T03691	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P09960	LTA4H
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T21669	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P09211	GSTP1
T29683	DI0254	Menopausal disorder	[ICD-11: GA30]	P29371	TACR3
T72042	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P22102	GART
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T87831	DI0333	Peptic ulcer	[ICD-11: DA61]	P21462	FPR1
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T98945	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P09958	FUR
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB