N-Acetyl-L-glutamate 5-semialdehyde



Compound IDCDAMM02904
Common nameN-Acetyl-L-glutamate 5-semialdehyde
IUPAC name2-acetamido-5-oxopentanoic acid
Molecular formulaC7H11NO4

Experimental data

Retention time0.51
Adduct[M+H]+
Actual mz174.074
Theoretical mz174.076
Error11.93
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8546

Identifiers and class information

Inchi keyBCPSFKBPHHBDAI-LURJTMIESA-N
SmilesO=CCCC(NC(=O)C)C(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Clitoria ternatea 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)1
    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)173.168
    Computed dipole moment(dipole)10.306
    Total solvent accessible surface area (SASA)406.889
    Hydrophobic component of SASA (FOSA)191.409
    Hydrophilic component of SASA (FISA)215.48
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)639.049
    Number of hydrogen bond donors (donorHB)1.25
    Number of hydrogen bond acceptors (accptHB)5.75
    Free energy of solvation of dipole (dip^2/V)0.166209
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0157996
    Globularity descriptor (glob)0.881816
    Predicted polarizability in cubic angstroms (QPpolrz)16.21
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.829
    Predicted octanol/gas partition coefficient (QPlogPoct)12.125
    Predicted water/gas partition coefficient (QPlogPw)11.111
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.611
    Predicted aqueous solubility (QPlogS)-0.037
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.096
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.262
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)12.057
    Predicted brain/blood partition coefficient (QPlogBB)-1.585
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)10.518
    Predicted skin permeability, log Kp (QPlogKp)-5.011
    PM3 calculated ionization potential (IP(ev))10.201
    PM3 calculated electron affinity (EA(eV))-0.258
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-1.306
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)42.718
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)34.532
    Van der Waals surface area (PSA)124.726
    Number of nitrogen and oxygen atoms (#NandO)5
    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
    P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
    P00797RENReninT61622SwissTargetPrediction
    P09960LTA4HLeukotriene A4 hydrolaseT03691SwissTargetPrediction
    P14555PLA2G2APhospholipase A2 group IIAT19160SwissTargetPrediction
    P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SwissTargetPrediction
    Q96RI1NR1H4Bile acid receptor FXRT51426SwissTargetPrediction
    P55210CASP7Caspase-7T72252SwissTargetPrediction
    P08473MMENeprilysinT05409SwissTargetPrediction
    P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
    P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
    Q9H4A4RNPEPAminopeptidase BT57818SwissTargetPrediction
    Q6B0I6KDM4DLysine-specific demethylase 4DT17036SwissTargetPrediction
    Q6B0I6KDM4DLysine-specific demethylase 4DT17036SwissTargetPrediction
    P11926ODC1Ornithine decarboxylaseT60366SEA
    O15229KMOKynurenine 3-monooxygenaseT50973SwissTargetPrediction
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SwissTargetPrediction
    Q9Y5Y4PTGDR2G protein-coupled receptor 44T61722SwissTargetPrediction
    P04439HLA-AHLA class I histocompatibility antigen A-3T08985SwissTargetPrediction
    Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SwissTargetPrediction
    P42574CASP3Caspase-3T57943SwissTargetPrediction
    Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SwissTargetPrediction
    P28074PSMB5Proteasome Macropain subunit MB1T49031SEA
    Q9Y3Q0NAALAD2NAALADase IIT70036SwissTargetPrediction and SEA
    Q92820GGHGamma-glutamyl hydrolaseT71646SEA
    Q9UPP1PHF8Histone lysine demethylase PHF8T00933SwissTargetPrediction
    Q15393SF3B3Splicing factor 3B subunit 3T96723SEA
    P09668CTSHCathepsin (H and K)T40103SEA
    O95551TDP2Tyrosyl-DNA phosphodiesterase 2T04696SwissTargetPrediction
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
    Q16348PEPT2Solute carrier family 15 member 2T52067SEA
    Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
    Q9BX92CFBComplement factor BT66011SEA

    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
    T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
    T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
    T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
    T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
    T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
    T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
    T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
    T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
    T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
    T72252DI0110Cystic fibrosis[ICD-11: CA25]P55210CASP7
    T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
    T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
    T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
    T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
    T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
    T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
    T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
    T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
    T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    T61722DI0102Coronary atherosclerosis[ICD-11: BA52]Q9Y5Y4PTGDR2
    T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
    T96723DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q15393SF3B3
    T96723DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]Q15393SF3B3
    T96723DI0284Myelodysplastic syndrome[ICD-11: 2A37]Q15393SF3B3
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB

    Copyright © 2025