N-Succinyl-2-amino-6-ketopimelate



Compound IDCDAMM00971
Common nameN-Succinyl-2-amino-6-ketopimelate
IUPAC name2-(3-carboxypropanoylamino)-6-oxoheptanedioic acid
Molecular formulaC11H15NO8

Experimental data

Retention time0.36
Adduct[2M+H]+
Actual mz579.167
Theoretical mz579.167
Error0.3
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4762

Identifiers and class information

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

Pharmacokinetic properties

Number of descriptor values(#stars)5
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)3
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)10
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)289.241
Computed dipole moment(dipole)4.02
Total solvent accessible surface area (SASA)551.292
Hydrophobic component of SASA (FOSA)157.986
Hydrophilic component of SASA (FISA)393.306
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)921.902
Number of hydrogen bond donors (donorHB)3.25
Number of hydrogen bond acceptors (accptHB)9.75
Free energy of solvation of dipole (dip^2/V)0.0175296
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0318834
Globularity descriptor (glob)0.830947
Predicted polarizability in cubic angstroms (QPpolrz)24.32
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.184
Predicted octanol/gas partition coefficient (QPlogPoct)18.602
Predicted water/gas partition coefficient (QPlogPw)18.277
Predicted octanol/water partition coefficient (QPlogPo/w)-0.8
Predicted aqueous solubility (QPlogS)-0.74
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.874
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)2.529
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.017
Predicted brain/blood partition coefficient (QPlogBB)-3.837
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.013
Predicted skin permeability, log Kp (QPlogKp)-7.808
PM3 calculated ionization potential (IP(ev))10.534
PM3 calculated electron affinity (EA(eV))0.836
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-1.761
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)32.412
Van der Waals surface area (PSA)212.595
Number of nitrogen and oxygen atoms (#NandO)9
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
P14555PLA2G2APhospholipase A2 group IIAT19160SwissTargetPrediction
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SwissTargetPrediction
P43004SLC1A2Excitatory amino acid transporter 2T95438SwissTargetPrediction
Q96RI1NR1H4Bile acid receptor FXRT51426SwissTargetPrediction
P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
P78352DLG4Disks large homolog 4T04507SwissTargetPrediction
P55210CASP7Caspase-7T72252SwissTargetPrediction
P08473MMENeprilysinT05409SwissTargetPrediction
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
P07384CAPN1Calpain 1T92517SwissTargetPrediction
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SwissTargetPrediction
Q9H4A4RNPEPAminopeptidase BT57818SwissTargetPrediction
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P07339CTSDCathepsin DT67102SwissTargetPrediction
Q07075ENPEPAminopeptidase AT31956SEA
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
Q04609FOLH1Glutamate carboxypeptidase IIT97071SwissTargetPrediction
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
P22894MMP8Matrix metalloproteinase 8T08856SEA
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P07711CTSLCathepsin LT98691SwissTargetPrediction
P07858CTSBCathepsin (B and K)T61746SwissTargetPrediction
P43116PTGER2Prostanoid EP2 receptorT38529SwissTargetPrediction
P09211GSTP1Glutathione S-transferase PiT21669SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
P47712PLA2G4ACytosolic phospholipase A2T14834SwissTargetPrediction
P20142PGCPepsinogen C (by homology)T45601SwissTargetPrediction
Q9HBH1PDFPeptide deformylase mitochondrialT89515SwissTargetPrediction
P35408PTGER4Prostanoid EP4 receptorT18876SwissTargetPrediction
P43115PTGER3Prostanoid EP3 receptorT85467SwissTargetPrediction
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SwissTargetPrediction
P14091CTSECathepsin ET16891SwissTargetPrediction
P0DJD9PGA5Pepsin AT17863SwissTargetPrediction
Q13443ADAM9ADAM9T03672SwissTargetPrediction
Q96EB6SIRT1NAD-dependent deacetylase sirtuin 1T14731SwissTargetPrediction
P79483HLA-DRB3HLA class II histocompatibility antigen DRB3-1T49146SwissTargetPrediction
O00220TNFRSF10ATRAIL receptor-1T77645SwissTargetPrediction
P50579METAP2Methionine aminopeptidase 2T75596SwissTargetPrediction
Q9ULA0DNPEPAspartyl aminopeptidaseT45287SwissTargetPrediction
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
P39900MMP12Matrix metalloproteinase 12T03500SEA
Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q92820GGHGamma-glutamyl hydrolaseT71646SEA
P09238MMP10Matrix metalloproteinase 10T40488SEA
P22102GARTGAR transformylaseT72042SEA
P14207FOLR2Folate receptor betaT82297SEA
Q96NT5SLC46A1Proton-coupled folate transporterT19229SEA
Q04760GLO1Glyoxalase IT88285SEA
Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P09958FURHUMAN dibasic-processing enzymeT98945SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
Q9BX92CFBComplement factor BT66011SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA

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
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
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T04507DI0073Cerebral ischaemia[ICD-11: 8B1Z]P78352DLG4
T04507DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P78352DLG4
T72252DI0110Cystic fibrosis[ICD-11: CA25]P55210CASP7
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
T61746DI0023Alopecia[ICD-11: ED70]P07858CTSB
T61746DI0025Alzheimer disease[ICD-11: 8A20]P07858CTSB
T61746DI0037Asthma[ICD-11: CA23]P07858CTSB
T61746DI0055Bone cancer[ICD-11: 2B5Z]P07858CTSB
T61746DI0060Brain cancer[ICD-11: 2A00]P07858CTSB
T61746DI0067Cardiac arrest[ICD-11: MC82]P07858CTSB
T61746DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P07858CTSB
T61746DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07858CTSB
T61746DI0087Chronic pain[ICD-11: MG30]P07858CTSB
T61746DI0110Cystic fibrosis[ICD-11: CA25]P07858CTSB
T61746DI0124Digestive system disease[ICD-11: DE2Z]P07858CTSB
T61746DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P07858CTSB
T61746DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P07858CTSB
T61746DI0253Meningioma[ICD-11: 2A01]P07858CTSB
T61746DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P07858CTSB
T61746DI0275Multiple sclerosis[ICD-11: 8A40]P07858CTSB
T61746DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]P07858CTSB
T61746DI0320Osteoarthritis[ICD-11: FA00-FA05]P07858CTSB
T61746DI0351Psoriasis[ICD-11: EA90]P07858CTSB
T61746DI0366Rheumatoid arthritis[ICD-11: FA20]P07858CTSB
T38529DI0003Abortion[ICD-11: JA00]P43116PTGER2
T38529DI0102Coronary atherosclerosis[ICD-11: BA52]P43116PTGER2
T38529DI0121Diabetic foot ulcer[ICD-11: BD54]P43116PTGER2
T38529DI0166Glaucoma[ICD-11: 9C61]P43116PTGER2
T38529DI0356Pulmonary hypertension[ICD-11: BB01]P43116PTGER2
T38529DI0378Sexual dysfunction[ICD-11: HA00-HA01]P43116PTGER2
T38529DI0413Transplant rejection[ICD-11: NE84]P43116PTGER2
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T14834DI0039Atopic eczema[ICD-11: EA80]P47712PLA2G4A
T89515DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q9HBH1PDF
T89515DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9HBH1PDF
T89515DI0243Malaria[ICD-11: 1F40-1F45]Q9HBH1PDF
T89515DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q9HBH1PDF
T89515DI0351Psoriasis[ICD-11: EA90]Q9HBH1PDF
T89515DI0412Toxoplasmosis[ICD-11: 1F57]Q9HBH1PDF
T18876DI0037Asthma[ICD-11: CA23]P35408PTGER4
T18876DI0175Heart failure[ICD-11: BD10-BD1Z]P35408PTGER4
T18876DI0264Migraine[ICD-11: 8A80]P35408PTGER4
T18876DI0303Non-small-cell lung cancer[ICD-11: 2C25]P35408PTGER4
T18876DI0324Pain[ICD-11: MG30-MG3Z]P35408PTGER4
T18876DI0360Rectum cancer[ICD-11: 2B92]P35408PTGER4
T18876DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35408PTGER4
T18876DI0414Transplanted organ/tissue[ICD-11: QB63]P35408PTGER4
T85467DI0166Glaucoma[ICD-11: 9C61]P43115PTGER3
T85467DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43115PTGER3
T85467DI0414Transplanted organ/tissue[ICD-11: QB63]P43115PTGER3
T03672DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q13443ADAM9
T14731DI0366Rheumatoid arthritis[ICD-11: FA20]Q96EB6SIRT1
T14731DI0399Systemic sclerosis[ICD-11: 4A42]Q96EB6SIRT1
T14731DI0431Vasculitis[ICD-11: 4A44]Q96EB6SIRT1
T49146DI0210Influenza[ICD-11: 1E30-1E32]P79483HLA-DRB3
T49146DI0231Leukaemia[ICD-11: 2A60-2B33]P79483HLA-DRB3
T49146DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P79483HLA-DRB3
T49146DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P79483HLA-DRB3
T77645DI0238Lung cancer[ICD-11: 2C25]O00220TNFRSF10A
T75596DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P50579METAP2
T45287DI0190Hypertension[ICD-11: BA00-BA04]Q9ULA0DNPEP
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
T72042DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P22102GART
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
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T98945DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P09958FUR
T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB

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