N2-Fructopyranosylarginine



Compound IDCDAMM00755
Common nameN2-Fructopyranosylarginine
IUPAC name5-(diaminomethylideneamino)-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid
Molecular formulaC12H24N4O7

Experimental data

Retention time15.35
Adduct[M+H]+
Actual mz337.169
Theoretical mz337.171
Error5.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2356

Identifiers and class information

Inchi keyDLFIWFDONDYZKI-UHFFFAOYNA-N
SmilesO=C(O)C(NCC1(O)OCC(O)C(O)C1O)CCCNC(=N)N
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)6
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)1
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)13
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)336.344
Computed dipole moment(dipole)5.836
Total solvent accessible surface area (SASA)583.76
Hydrophobic component of SASA (FOSA)204.989
Hydrophilic component of SASA (FISA)378.77
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1020.06
Number of hydrogen bond donors (donorHB)10
Number of hydrogen bond acceptors (accptHB)12.1
Free energy of solvation of dipole (dip^2/V)0.0333908
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0655468
Globularity descriptor (glob)0.839491
Predicted polarizability in cubic angstroms (QPpolrz)26.322
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.611
Predicted octanol/gas partition coefficient (QPlogPoct)30.481
Predicted water/gas partition coefficient (QPlogPw)27.397
Predicted octanol/water partition coefficient (QPlogPo/w)-4.541
Predicted aqueous solubility (QPlogS)-0.809
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.322
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.048
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.16
Predicted brain/blood partition coefficient (QPlogBB)-3.405
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.055
Predicted skin permeability, log Kp (QPlogKp)-11.377
PM3 calculated ionization potential (IP(ev))8.358
PM3 calculated electron affinity (EA(eV))-1.053
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-1.376
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)0
Van der Waals surface area (PSA)220.163
Number of nitrogen and oxygen atoms (#NandO)11
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P00734F2ThrombinT94033SEA
P00747PLGPlasminogenT89034SEA
P15086CPB1Carboxypeptidase BT36725SEA
P32245MC4RMelanocortin receptor 4T72458SEA
P41968MC3RMelanocortin receptor 3T76846SEA
P00742F10Thrombin and coagulation factor XT84631SEA
P00750PLATTissue-type plasminogen activatorT45299SEA
P06756ITGAVVitronectin receptor alphaT67103SEA
Q9ULW8PADI3Protein-arginine deiminase type-3T36612SEA
Q9UM07PADI4Protein-arginine deiminase type-4T50429SEA
P25929NPY1RNeuropeptide Y receptor type 1T89213SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
P08709F7Coagulation factor VIIT43332SEA
P25116F2RProteinase-activated receptor 1T36483SEA
Q16549PCSK7Subtilisin/kexin type 7T33211SEA
Q9HC29NOD2Nucleotide-binding oligomerization domain-containing protein 2T75643SwissTargetPrediction
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
Q99873PRMT1Protein-arginine N-methyltransferase 1T16808SEA
P61964WDR5WD repeat-containing protein 5T77393SEA
P20248CCNA2CDK2/Cyclin AT58470SEA
Q15661TPSAB1Tryptase beta-1T14558SEA
P03951F11Coagulation factor XIT46040SEA
Q8IU80TMPRSS6Transmembrane protease serine 6T13863SEA
Q9Y5Y6ST14MatriptaseT31543SEA
Q04756HGFACHepatocyte growth factor activatorT38584SEA
P09668CTSHCathepsin (H and K)T40103SEA
O60235TMPRSS11DTransmembrane protease serine 11DT00302SEA
O14786NRP1Neuropilin-1 (by homology)T15023SEA
P04070PROCVitamin K-dependent protein CT24836SEA
P00748F12Coagulation factor XIIT38509SEA
P09958FURHUMAN dibasic-processing enzymeT98945SEA
P29120PCSK1Neuroendocrine convertase 1T36445SEA
Q92824PCSK5Proprotein convertase subtilisin/kexin type 5T38581SEA
Q9GZQ6NPFFR1Neuropeptide FF receptor 1T79780SEA
Q9Y5X5NPFFR2Neuropeptide FF receptor 2T90818SEA
O60259KLK8NeuropsinT43289SEA
Q9Y5K2KLK4Kallikrein-4T79400SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
P05106ITGB3Integrin beta-3T26457SEA
O95665NTSR2Neurotensin receptor type 2T95605SEA
Q9HAN5TRP1Cationic trypsinogenT27602SEA
Q9BX92CFBComplement factor BT66011SEA
P05981HPNSerine protease hepsinT73471SEA
P08648ITGA5Integrin alpha-5T29879SEA
P26012ITGB8Integrin beta-8T64597SEA
O15393TMPRSS2HUMAN transmembrane protease serine 2T99908SEA
P16519PCSK2Neuroendocrine convertase 2T97749SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
T89034DI0030Angina pectoris[ICD-11: BA40]P00747PLG
T89034DI0052Bleeding disorder[ICD-11: GA20-GA21]P00747PLG
T89034DI0254Menopausal disorder[ICD-11: GA30]P00747PLG
T89034DI0287Myocardial infarction[ICD-11: BA41-BA43]P00747PLG
T89034DI0345Procedure injury[ICD-11: NE81]P00747PLG
T89034DI0357Pulmonary thromboembolism[ICD-11: BB00]P00747PLG
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T76846DI0308Obesity[ICD-11: 5B80-5B81]P41968MC3R
T76846DI0378Sexual dysfunction[ICD-11: HA00-HA01]P41968MC3R
T76846DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P41968MC3R
T84631DI0053Blood-forming organ disease[ICD-11: 3C0Z]P00742F10
T84631DI0080Christmas disease[ICD-11: 3B11]P00742F10
T84631DI0091Coagulation defect[ICD-11: 3B10]P00742F10
T84631DI0103Coronary thrombosis[ICD-11: BA43]P00742F10
T84631DI0114Deep vein thrombosis[ICD-11: BD71]P00742F10
T84631DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P00742F10
T84631DI0405Thrombosis[ICD-11: DB61-GB90]P00742F10
T84631DI0433Venous thromboembolism[ICD-11: BD72]P00742F10
T45299DI0052Bleeding disorder[ICD-11: GA20-GA21]P00750PLAT
T45299DI0345Procedure injury[ICD-11: NE81]P00750PLAT
T67103DI0095Colorectal cancer[ICD-11: 2B91]P06756ITGAV
T67103DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06756ITGAV
T89213DI0050Binge eating disorder[ICD-11: 6B82]P25929NPY1R
T89213DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25929NPY1R
T89213DI0174Heart disease[ICD-11: BA41-BA42]P25929NPY1R
T89213DI0190Hypertension[ICD-11: BA00-BA04]P25929NPY1R
T89213DI0308Obesity[ICD-11: 5B80-5B81]P25929NPY1R
T43332DI0091Coagulation defect[ICD-11: 3B10]P08709F7
T36483DI0287Myocardial infarction[ICD-11: BA41-BA43]P25116F2R
T75643DI0120Diabetes mellitus[ICD-11: 5A10]Q9HC29NOD2
T75643DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q9HC29NOD2
T16808DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q99873PRMT1
T58470DI0363Retina cancer[ICD-11: 2D02]P20248CCNA2
T14558DI0155Fungal infection[ICD-11: 1F29-1F2F]Q15661TPSAB1
T14558DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q15661TPSAB1
T46040DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P03951F11
T46040DI0089Clotting disorder[ICD-11: 3B4Z]P03951F11
T15023DI0365Retinopathy[ICD-11: 9B71]O14786NRP1
T24836DI0084Chronic lower extremities peripheral venous insufficiency[ICD-11: BD74]P04070PROC
T24836DI0177Hemangioma[ICD-11: 2E81-2F2Y]P04070PROC
T38509DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P00748F12
T98945DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P09958FUR
T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB
T29879DI0365Retinopathy[ICD-11: 9B71]P08648ITGA5
T64597DI0083Chronic kidney disease[ICD-11: GB61]P26012ITGB8
T99908DI0106COVID-19[ICD-11: 1D6Y]O15393TMPRSS2

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