Compound ID	CDAMM00779
Common name	gamma-Glutamylcysteine
IUPAC name	2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
Molecular formula	C₈H₁₄N₂O₅S

Experimental data

Retention time	0.27
Adduct	[M+Na]+
Actual mz	273.051
Theoretical mz	273.051
Error	0.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8159

Identifiers and class information

Inchi key	RITKHVBHSGLULN-LXDRQGDMNA-N
Smiles	O=C(O)C(N)CCC(=O)NC(C(=O)O)CS
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0001049
KNApSAcK ID	C00007507
FooDB ID	FDB003603
DrugBank ID	DB03408
ChEBI ID	CHEBI:17515
Pubchem Compound ID	842
PlantCyc ID	L-GAMMA-GLUTAMYLCYST
UNPD ID	UNPD120518
Coconut ID	CNP0201590
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	250.269
Computed dipole moment(dipole)	9.932
Total solvent accessible surface area (SASA)	468.067
Hydrophobic component of SASA (FOSA)	135.323
Hydrophilic component of SASA (FISA)	259.716
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	73.028
Total solvent accesible volume (volume)	776.487
Number of hydrogen bond donors (donorHB)	4.25
Number of hydrogen bond acceptors (accptHB)	6.25
Free energy of solvation of dipole (dip^2/V)	0.127047
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0275275
Globularity descriptor (glob)	0.872863
Predicted polarizability in cubic angstroms (QPpolrz)	19.142
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.712
Predicted octanol/gas partition coefficient (QPlogPoct)	17.687
Predicted water/gas partition coefficient (QPlogPw)	15.123
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.25
Predicted aqueous solubility (QPlogS)	-0.223
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.187
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.674
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.325
Predicted brain/blood partition coefficient (QPlogBB)	-1.674
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.661
Predicted skin permeability, log Kp (QPlogKp)	-7.505
PM3 calculated ionization potential (IP(ev))	9.546
PM3 calculated electron affinity (EA(eV))	0.271
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.417
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.038
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	28.247
Van der Waals surface area (PSA)	156.358
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
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
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P08473	MME	Neprilysin	T05409	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
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
P09211	GSTP1	Glutathione S-transferase Pi	T21669	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
Q9BYF1	ACE2	Angiotensin-converting enzyme 2	T27889	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q92820	GGH	Gamma-glutamyl hydrolase	T71646	SEA
Q04760	GLO1	Glyoxalase I	T88285	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
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
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
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
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
T27889	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q9BYF1	ACE2
T27889	DI0217	Intrathoracic organs injury	[ICD-11: NB32]	Q9BYF1	ACE2
T27889	DI0356	Pulmonary hypertension	[ICD-11: BB01]	Q9BYF1	ACE2
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
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
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB