S-Cysteinosuccinic acid



Compound IDCDAMM01399
Common nameS-Cysteinosuccinic acid
IUPAC name2-(2-amino-2-carboxyethyl)sulfanylbutanedioic acid
Molecular formulaC7H11NO6S

Experimental data

Retention time1.81
Adduct[M+NH4]+
Actual mz255.068
Theoretical mz255.065
Error11.67
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6495

Identifiers and class information

Inchi keyXPKKFTKCRVIDAG-UHFFFAOYNA-N
SmilesO=C(O)CC(SCC(N)C(=O)O)C(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

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)3
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)8
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)237.227
Computed dipole moment(dipole)8.229
Total solvent accessible surface area (SASA)409.467
Hydrophobic component of SASA (FOSA)85.049
Hydrophilic component of SASA (FISA)298.751
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)25.667
Total solvent accesible volume (volume)689.216
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)7.5
Free energy of solvation of dipole (dip^2/V)0.0982472
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0409569
Globularity descriptor (glob)0.921545
Predicted polarizability in cubic angstroms (QPpolrz)16.292
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.312
Predicted octanol/gas partition coefficient (QPlogPoct)18.154
Predicted water/gas partition coefficient (QPlogPw)15.691
Predicted octanol/water partition coefficient (QPlogPo/w)-2.367
Predicted aqueous solubility (QPlogS)-0.39
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.288
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)1.895
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.059
Predicted brain/blood partition coefficient (QPlogBB)-1.802
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.042
Predicted skin permeability, log Kp (QPlogKp)-8.32
PM3 calculated ionization potential (IP(ev))10.115
PM3 calculated electron affinity (EA(eV))1.351
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-1.358
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)165.067
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
P35228NOS2Nitric oxide synthase, inducibleT02703SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
P42262GRIA2Glutamate receptor ionotropic, AMPA 2T42392SEA
Q16719KYNUKynureninaseT99912SEA
P52732KIF11Kinesin-like protein 1T28484SEA
P09211GSTP1Glutathione S-transferase PiT21669SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
Q04760GLO1Glyoxalase IT88285SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
P42263GRIA3Glutamate receptor AMPA 3T62391SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T42392DI0298Neuropathy[ICD-11: 8C0Z]P42262GRIA2
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T28484DI0012Acute myeloid leukaemia[ICD-11: 2A60]P52732KIF11
T28484DI0172Head and neck cancer[ICD-11: 2D42]P52732KIF11
T28484DI0241Lymphoma[ICD-11: 2A80-2A86]P52732KIF11
T28484DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P52732KIF11
T28484DI0274Multiple myeloma[ICD-11: 2A83]P52732KIF11
T28484DI0321Ovarian cancer[ICD-11: 2C73]P52732KIF11
T28484DI0361Renal cell carcinoma[ICD-11: 2C90]P52732KIF11
T28484DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P52732KIF11
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
T62391DI0298Neuropathy[ICD-11: 8C0Z]P42263GRIA3

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