Carnosine



Compound IDCDAMM00802
Common nameCarnosine
IUPAC name2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Molecular formulaC9H14N4O3

Experimental data

Retention time9.71
Adduct[M+H]+
Actual mz227.113
Theoretical mz227.114
Error7.38
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.5623

Identifiers and class information

Inchi keyCQOVPNPJLQNMDC-ZETCQYMHSA-N
SmilesO=C(O)C(NC(=O)CCN)CC1=CN=CN1
SuperclassOrganic acids and derivatives
ClassPeptidomimetics

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)1
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)226.235
Computed dipole moment(dipole)4.785
Total solvent accessible surface area (SASA)491.606
Hydrophobic component of SASA (FOSA)131.814
Hydrophilic component of SASA (FISA)261.664
Pie component of the SASA (PISA)98.127
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)788.598
Number of hydrogen bond donors (donorHB)3.25
Number of hydrogen bond acceptors (accptHB)5.25
Free energy of solvation of dipole (dip^2/V)0.0290391
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0192523
Globularity descriptor (glob)0.839688
Predicted polarizability in cubic angstroms (QPpolrz)21.848
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.607
Predicted octanol/gas partition coefficient (QPlogPoct)15.08
Predicted water/gas partition coefficient (QPlogPw)14.29
Predicted octanol/water partition coefficient (QPlogPo/w)-2.444
Predicted aqueous solubility (QPlogS)-0.567
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.41
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.138
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.097
Predicted brain/blood partition coefficient (QPlogBB)-1.934
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.872
Predicted skin permeability, log Kp (QPlogKp)-7.387
PM3 calculated ionization potential (IP(ev))9.764
PM3 calculated electron affinity (EA(eV))-0.139
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-1.043
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)13.355
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)34.504
Van der Waals surface area (PSA)140.028
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
P00797RENReninT61622SEA
P24046GABRR1GABA receptor rho-1 subunitT99665SEA
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
P08473MMENeprilysinT05409SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
Q96IY4CPB2Carboxypeptidase B2 isoform AT98022SEA
Q9H3N8HRH4Histamine H4 receptorT26500SEA
P08253MMP2Matrix metalloproteinase 2T68251SEA
P22894MMP8Matrix metalloproteinase 8T08856SEA
P08254MMP3Matrix metalloproteinase 3T86702SEA
P15086CPB1Carboxypeptidase BT36725SEA
P45452MMP13Matrix metalloproteinase 13T34296SEA
P04229HLA-DRB1HLA class II histocompatibility antigen DRB1-1T83611SEA
P32245MC4RMelanocortin receptor 4T72458SEA
Q01726MC1RMelanocortin receptor 1T35842SEA
P23946CMA1ChymaseT05114SEA
P09211GSTP1Glutathione S-transferase PiT21669SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
P39900MMP12Matrix metalloproteinase 12T03500SEA
P15085CPA1Carboxypeptidase A1T33966SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
P09238MMP10Matrix metalloproteinase 10T40488SEA
Q13526PIN1Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1T16308SEA
P22102GARTGAR transformylaseT72042SEA
P15328FOLR1Folate receptor alphaT83386SEA
P14207FOLR2Folate receptor betaT82297SEA
Q96NT5SLC46A1Proton-coupled folate transporterT19229SEA
Q04760GLO1Glyoxalase IT88285SEA
P98073TMPRSS15EnteropeptidaseT75772SEA
Q04756HGFACHepatocyte growth factor activatorT38584SEA
P19801AOC1Diamine oxidaseT77546SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P28476GABRR2GABA(A) receptor rho2T90682SEA
P05106ITGB3Integrin beta-3T26457SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
Q16651PRSS8Channel-activating protease 1T67339SEA
O95665NTSR2Neurotensin receptor type 2T95605SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T98022DI0073Cerebral ischaemia[ICD-11: 8B1Z]Q96IY4CPB2
T98022DI0074Cerebral ischaemic stroke[ICD-11: 8B11]Q96IY4CPB2
T98022DI0405Thrombosis[ICD-11: DB61-GB90]Q96IY4CPB2
T26500DI0037Asthma[ICD-11: CA23]Q9H3N8HRH4
T26500DI0039Atopic eczema[ICD-11: EA80]Q9H3N8HRH4
T26500DI0351Psoriasis[ICD-11: EA90]Q9H3N8HRH4
T26500DI0366Rheumatoid arthritis[ICD-11: FA20]Q9H3N8HRH4
T26500DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q9H3N8HRH4
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
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
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T83611DI0275Multiple sclerosis[ICD-11: 8A40]P04229HLA-DRB1
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T35842DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]Q01726MC1R
T35842DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]Q01726MC1R
T05114DI0039Atopic eczema[ICD-11: EA80]P23946CMA1
T05114DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P23946CMA1
T05114DI0169Gram-positive bacterial infection[ICD-11: 1B74-1F40]P23946CMA1
T05114DI0175Heart failure[ICD-11: BD10-BD1Z]P23946CMA1
T05114DI0229Left ventricular failure[ICD-11: BD11]P23946CMA1
T05114DI0287Myocardial infarction[ICD-11: BA41-BA43]P23946CMA1
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
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
T16308DI0238Lung cancer[ICD-11: 2C25]Q13526PIN1
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
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1

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