N-Acetylglutamic acid



Compound IDCDAMM00317
Common nameN-Acetylglutamic acid
IUPAC name(2S)-2-acetamidopentanedioic acid
Molecular formulaC7H11NO5

Experimental data

Retention time10.37
Adduct[M+Na]+
Actual mz212.053
Theoretical mz212.053
Error1.13
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.98

Identifiers and class information

Inchi keyRFMMMVDNIPUKGG-UHFFFAOYNA-N
SmilesO=C(O)CCC(NC(=O)C)C(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)0
    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)5
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)189.168
    Computed dipole moment(dipole)4.672
    Total solvent accessible surface area (SASA)418.355
    Hydrophobic component of SASA (FOSA)172.152
    Hydrophilic component of SASA (FISA)246.204
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)654.646
    Number of hydrogen bond donors (donorHB)2.25
    Number of hydrogen bond acceptors (accptHB)5.75
    Free energy of solvation of dipole (dip^2/V)0.0333449
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0206164
    Globularity descriptor (glob)0.871547
    Predicted polarizability in cubic angstroms (QPpolrz)16.834
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.358
    Predicted octanol/gas partition coefficient (QPlogPoct)12.105
    Predicted water/gas partition coefficient (QPlogPw)12.738
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.293
    Predicted aqueous solubility (QPlogS)-0.368
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.438
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)1.379
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.59
    Predicted brain/blood partition coefficient (QPlogBB)-1.899
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.468
    Predicted skin permeability, log Kp (QPlogKp)-5.577
    PM3 calculated ionization potential (IP(ev))10.258
    PM3 calculated electron affinity (EA(eV))-0.433
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-1.397
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)28.837
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)33.531
    Van der Waals surface area (PSA)135.792
    Number of nitrogen and oxygen atoms (#NandO)6
    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
    P04818TYMSThymidylate synthase (by homology)T98397SEA
    P15144ANPEPAminopeptidase NT67272SEA
    Q9NTG7SIRT3NAD-dependent deacetylase sirtuin 3T91959SEA
    Q8IXJ6SIRT2NAD-dependent deacetylase sirtuin 2T83904SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    P78352DLG4Disks large homolog 4T04507SEA
    P08473MMENeprilysinT05409SEA
    Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
    P11926ODC1Ornithine decarboxylaseT60366SEA
    Q07075ENPEPAminopeptidase AT31956SEA
    P08575PTPRCLeukocyte common antigenT43115SEA
    P22894MMP8Matrix metalloproteinase 8T08856SEA
    P41229KDM5CLysine-specific demethylase 5CT85540SEA
    P29466CASP1Caspase-1T98269SEA
    Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
    Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
    P39900MMP12Matrix metalloproteinase 12T03500SEA
    Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
    P00390GSRGlutathione reductaseT30803SEA
    Q9Y3Q0NAALAD2NAALADase IIT70036SEA
    Q92820GGHGamma-glutamyl hydrolaseT71646SEA
    P00374DHFRDihydrofolate reductaseT17345SEA
    P09238MMP10Matrix metalloproteinase 10T40488SEA
    P22102GARTGAR transformylaseT72042SEA
    P15328FOLR1Folate receptor alphaT83386SEA
    P14207FOLR2Folate receptor betaT82297SEA
    Q96NT5SLC46A1Proton-coupled folate transporterT19229SEA
    Q04760GLO1Glyoxalase IT88285SEA
    P98073TMPRSS15EnteropeptidaseT75772SEA
    P61964WDR5WD repeat-containing protein 5T77393SEA
    Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
    Q15393SF3B3Splicing factor 3B subunit 3T96723SEA
    P10144GZMBGranzyme BT08298SEA
    Q14145KEAP1Kelch-like ECH-associated protein 1T83198SEA
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    P09958FURHUMAN dibasic-processing enzymeT98945SEA
    Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
    P17342NPR3Natriuretic peptide receptorT92963SEA
    O60603TLR2Toll-like receptor 2T82078SEA
    P16066NPR1Atrial natriuretic peptide receptor AT71230SEA
    Q16348PEPT2Solute carrier family 15 member 2T52067SEA
    Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
    Q9BX92CFBComplement factor BT66011SEA
    Q9UQ81MCH5Caspase-8T15700SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
    T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
    T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
    T83904DI0365Retinopathy[ICD-11: 9B71]Q8IXJ6SIRT2
    T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
    T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
    T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
    T04507DI0073Cerebral ischaemia[ICD-11: 8B1Z]P78352DLG4
    T04507DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P78352DLG4
    T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
    T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
    T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
    T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
    T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
    T98269DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P29466CASP1
    T98269DI0146Fibrosis[ICD-11: GA14-GC01]P29466CASP1
    T98269DI0366Rheumatoid arthritis[ICD-11: FA20]P29466CASP1
    T98269DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P29466CASP1
    T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
    T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
    T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
    T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
    T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
    T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
    T30803DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00390GSR
    T17345DI0207Indeterminate colitis[ICD-11: DD72]P00374DHFR
    T17345DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00374DHFR
    T17345DI0416Tuberculosis[ICD-11: 1B10-1B12]P00374DHFR
    T17345DI0427Urinary tract infection[ICD-11: GC08]P00374DHFR
    T72042DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P22102GART
    T83386DI0243Malaria[ICD-11: 1F40-1F45]P15328FOLR1
    T83386DI0321Ovarian cancer[ICD-11: 2C73]P15328FOLR1
    T19229DI0150Folate deficiency anaemia[ICD-11: 3A02]Q96NT5SLC46A1
    T19229DI0231Leukaemia[ICD-11: 2A60-2B33]Q96NT5SLC46A1
    T19229DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q96NT5SLC46A1
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T96723DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q15393SF3B3
    T96723DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]Q15393SF3B3
    T96723DI0284Myelodysplastic syndrome[ICD-11: 2A37]Q15393SF3B3
    T08298DI0029Aneurysm/dissection[ICD-11: BD50]P10144GZMB
    T83198DI0356Pulmonary hypertension[ICD-11: BB01]Q14145KEAP1
    T83198DI0425Urinary system clinical symptom[ICD-11: MF8Y]Q14145KEAP1
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
    T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
    T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
    T98945DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P09958FUR
    T92963DI0175Heart failure[ICD-11: BD10-BD1Z]P17342NPR3
    T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
    T71230DI0175Heart failure[ICD-11: BD10-BD1Z]P16066NPR1
    T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB
    T15700DI0120Diabetes mellitus[ICD-11: 5A10]Q9UQ81MCH5
    T15700DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UQ81MCH5

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