Glutathione



Compound IDCDAMM00689
Common nameGlutathione
IUPAC name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Molecular formulaC10H17N3O6S

Experimental data

Retention time8.97
Adduct[M+H]+
Actual mz308.093
Theoretical mz308.091
Error6.89
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.2052

Identifiers and class information

Inchi keyRWSXRVCMGQZWBV-WDSKDSINSA-N
SmilesO=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CS
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)2
Number of rotatable bonds (#rotor)11
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)307.321
Computed dipole moment(dipole)4.726
Total solvent accessible surface area (SASA)576.578
Hydrophobic component of SASA (FOSA)174.525
Hydrophilic component of SASA (FISA)327.116
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)74.937
Total solvent accesible volume (volume)958.935
Number of hydrogen bond donors (donorHB)4.5
Number of hydrogen bond acceptors (accptHB)8
Free energy of solvation of dipole (dip^2/V)0.0232926
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0294332
Globularity descriptor (glob)0.815642
Predicted polarizability in cubic angstroms (QPpolrz)25.159
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.865
Predicted octanol/gas partition coefficient (QPlogPoct)19.812
Predicted water/gas partition coefficient (QPlogPw)19.384
Predicted octanol/water partition coefficient (QPlogPo/w)-2.988
Predicted aqueous solubility (QPlogS)-0.29
Conformation-independent predicted aqueous solubility (CIQPlogS)0.013
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)1.123
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.047
Predicted brain/blood partition coefficient (QPlogBB)-2.795
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.138
Predicted skin permeability, log Kp (QPlogKp)-8.555
PM3 calculated ionization potential (IP(ev))9.719
PM3 calculated electron affinity (EA(eV))0.447
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-1.726
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)53.806
Van der Waals surface area (PSA)196.341
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
O43451MGAMMaltase-glucoamylaseT92777SwissTargetPrediction
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
P27487DPP4Dipeptidyl peptidase IVT31391SwissTargetPrediction
P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
P13866SLC5A1Sodium/glucose cotransporter 1T54771SwissTargetPrediction
P08473MMENeprilysinT05409SwissTargetPrediction and SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SwissTargetPrediction and SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P42262GRIA2Glutamate receptor ionotropic, AMPA 2T42392SwissTargetPrediction
P07384CAPN1Calpain 1T92517SwissTargetPrediction
Q07075ENPEPAminopeptidase AT31956SwissTargetPrediction and SEA
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P62993GRB2Growth factor receptor-bound protein 2T30926SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P09237MMP7Matrix metalloproteinase 7T73475SwissTargetPrediction
P07858CTSBCathepsin (B and K)T61746SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction and SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q02156PRKCEProtein kinase C epsilonT00895SwissTargetPrediction
P09211GSTP1Glutathione S-transferase PiT21669SwissTargetPrediction and SEA
P08263GSTA1Glutathione S-transferase A1T17221SwissTargetPrediction and SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SwissTargetPrediction
P20142PGCPepsinogen C (by homology)T45601SwissTargetPrediction
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SwissTargetPrediction and SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q92820GGHGamma-glutamyl hydrolaseT71646SEA
P09238MMP10Matrix metalloproteinase 10T40488SEA
Q04760GLO1Glyoxalase IT88285SwissTargetPrediction and SEA
P09210GSTA2Glutathione S-transferase A2T53510SwissTargetPrediction and SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P09958FURHUMAN dibasic-processing enzymeT98945SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
P05106ITGB3Integrin beta-3T26457SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
P49356FNTBFarnesyl protein transferaseT13127SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T98311DI0175Heart failure[ICD-11: BD10-BD1Z]P12821ACE
T98311DI0190Hypertension[ICD-11: BA00-BA04]P12821ACE
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T92777DI0009Acute diabete complication[ICD-11: 5A2Y]O43451MGAM
T92777DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]O43451MGAM
T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T54771DI0120Diabetes mellitus[ICD-11: 5A10]P13866SLC5A1
T54771DI0175Heart failure[ICD-11: BD10-BD1Z]P13866SLC5A1
T54771DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P13866SLC5A1
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T42392DI0298Neuropathy[ICD-11: 8C0Z]P42262GRIA2
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T30926DI0012Acute myeloid leukaemia[ICD-11: 2A60]P62993GRB2
T30926DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P62993GRB2
T30926DI0250Mature B-cell lymphoma[ICD-11: 2A85]P62993GRB2
T30926DI0284Myelodysplastic syndrome[ICD-11: 2A37]P62993GRB2
T30926DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P62993GRB2
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
T61746DI0023Alopecia[ICD-11: ED70]P07858CTSB
T61746DI0025Alzheimer disease[ICD-11: 8A20]P07858CTSB
T61746DI0037Asthma[ICD-11: CA23]P07858CTSB
T61746DI0055Bone cancer[ICD-11: 2B5Z]P07858CTSB
T61746DI0060Brain cancer[ICD-11: 2A00]P07858CTSB
T61746DI0067Cardiac arrest[ICD-11: MC82]P07858CTSB
T61746DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P07858CTSB
T61746DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07858CTSB
T61746DI0087Chronic pain[ICD-11: MG30]P07858CTSB
T61746DI0110Cystic fibrosis[ICD-11: CA25]P07858CTSB
T61746DI0124Digestive system disease[ICD-11: DE2Z]P07858CTSB
T61746DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P07858CTSB
T61746DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P07858CTSB
T61746DI0253Meningioma[ICD-11: 2A01]P07858CTSB
T61746DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P07858CTSB
T61746DI0275Multiple sclerosis[ICD-11: 8A40]P07858CTSB
T61746DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]P07858CTSB
T61746DI0320Osteoarthritis[ICD-11: FA00-FA05]P07858CTSB
T61746DI0351Psoriasis[ICD-11: EA90]P07858CTSB
T61746DI0366Rheumatoid arthritis[ICD-11: FA20]P07858CTSB
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T98945DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P09958FUR
T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB

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