Oxidized glutathione



Compound IDCDAMM02905
Common nameOxidized glutathione
IUPAC name2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular formulaC20H32N6O12S2

Experimental data

Retention time15.1
Adduct[M+K]+
Actual mz651.107
Theoretical mz651.115
Error12.99
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0715

Identifiers and class information

Inchi keyYPZRWBKMTBYPTK-UHFFFAOYNA-N
SmilesO=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)12
    Number of non-conjugated amine groups (#amine)2
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)4
    Number of non-conjugated amide groups (#amide)4
    Number of rotatable bonds (#rotor)23
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)612.626
    Computed dipole moment(dipole)6.249
    Total solvent accessible surface area (SASA)880.111
    Hydrophobic component of SASA (FOSA)259.716
    Hydrophilic component of SASA (FISA)564.814
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)55.581
    Total solvent accesible volume (volume)1687.6
    Number of hydrogen bond donors (donorHB)9
    Number of hydrogen bond acceptors (accptHB)18
    Free energy of solvation of dipole (dip^2/V)0.0231407
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0613559
    Globularity descriptor (glob)0.778885
    Predicted polarizability in cubic angstroms (QPpolrz)46.615
    Predicted hexadecane/gas partition coefficient (QPlogPC16)20.399
    Predicted octanol/gas partition coefficient (QPlogPoct)40.011
    Predicted water/gas partition coefficient (QPlogPw)38.078
    Predicted octanol/water partition coefficient (QPlogPo/w)-5.503
    Predicted aqueous solubility (QPlogS)2
    Conformation-independent predicted aqueous solubility (CIQPlogS)0.617
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)6.165
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0
    Predicted brain/blood partition coefficient (QPlogBB)-6.096
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
    Predicted skin permeability, log Kp (QPlogKp)-13.846
    PM3 calculated ionization potential (IP(ev))10.02
    PM3 calculated electron affinity (EA(eV))3.477
    Number of likely metabolic reactions (#metab)12
    Prediction of binding to human serum albumin (QPlogKhsa)-3.208
    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)88.399
    Van der Waals surface area (PSA)385.894
    Number of nitrogen and oxygen atoms (#NandO)18
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    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
    P35228NOS2Nitric oxide synthase, inducibleT02703SEA
    P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
    O00222GRM8Metabotropic glutamate receptor 8T77548SEA
    P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
    P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
    O15303GRM6Metabotropic glutamate receptor 6T55956SEA
    P04035HMGCRHMG-CoA reductaseT53585SEA
    P09211GSTP1Glutathione S-transferase PiT21669SEA
    P08263GSTA1Glutathione S-transferase A1T17221SEA
    P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
    Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
    Q9Y3Q0NAALAD2NAALADase IIT70036SEA
    Q92820GGHGamma-glutamyl hydrolaseT71646SEA
    Q04760GLO1Glyoxalase IT88285SEA
    P09210GSTA2Glutathione S-transferase A2T53510SEA
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
    Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
    P05106ITGB3Integrin beta-3T26457SEA
    P00480OTCOrnithine transcarbamylaseT52098SEA
    Q16348PEPT2Solute carrier family 15 member 2T52067SEA
    Q92887CMOATMultidrug resistance-associated protein 2T61792SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
    T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
    T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
    T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
    T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
    T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
    T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
    T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
    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
    T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC

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