L-Cystathionine



Compound IDCDAMM01843
Common nameL-Cystathionine
IUPAC name2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
Molecular formulaC7H14N2O4S

Experimental data

Retention time17.27
Adduct[M+H]+
Actual mz223.073
Theoretical mz223.074
Error4.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6178

Identifiers and class information

Inchi keyILRYLPWNYFXEMH-WHFBIAKZSA-N
SmilesO=C(O)C(N)CSCCC(N)C(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    Number of non-conjugated amine groups (#amine)2
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)2
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)9
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)222.259
    Computed dipole moment(dipole)11.081
    Total solvent accessible surface area (SASA)483.429
    Hydrophobic component of SASA (FOSA)164.285
    Hydrophilic component of SASA (FISA)294.367
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)24.777
    Total solvent accesible volume (volume)757.363
    Number of hydrogen bond donors (donorHB)6
    Number of hydrogen bond acceptors (accptHB)6.5
    Free energy of solvation of dipole (dip^2/V)0.162135
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0329349
    Globularity descriptor (glob)0.831192
    Predicted polarizability in cubic angstroms (QPpolrz)18.377
    Predicted hexadecane/gas partition coefficient (QPlogPC16)8.567
    Predicted octanol/gas partition coefficient (QPlogPoct)20.395
    Predicted water/gas partition coefficient (QPlogPw)16.098
    Predicted octanol/water partition coefficient (QPlogPo/w)-3.107
    Predicted aqueous solubility (QPlogS)0.274
    Conformation-independent predicted aqueous solubility (CIQPlogS)0.797
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.101
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.064
    Predicted brain/blood partition coefficient (QPlogBB)-1.962
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.039
    Predicted skin permeability, log Kp (QPlogKp)-10.206
    PM3 calculated ionization potential (IP(ev))9.497
    PM3 calculated electron affinity (EA(eV))0.541
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-1.307
    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)147.146
    Number of nitrogen and oxygen atoms (#NandO)6
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    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
    P29475NOS1Nitric-oxide synthase, brainT16117SEA
    P35228NOS2Nitric oxide synthase, inducibleT02703SEA
    P29474NOS3Nitric-oxide synthase, endothelialT06046SEA
    Q14833GRM4Metabotropic glutamate receptor 4T99402SEA
    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
    Q9H4A4RNPEPAminopeptidase BT57818SEA
    Q16719KYNUKynureninaseT99912SEA
    Q07075ENPEPAminopeptidase AT31956SEA
    Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
    P52732KIF11Kinesin-like protein 1T28484SEA
    P09211GSTP1Glutathione S-transferase PiT21669SEA
    P08263GSTA1Glutathione S-transferase A1T17221SEA
    P26358DNMT1DNA (cytosine-5)-methyltransferase 1 (by homology)T88304SEA
    P14384CPMCarboxypeptidase MT65483SEA
    Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SEA
    Q04760GLO1Glyoxalase IT88285SEA
    P05089ARG1Arginase-1 (by homology)T63224SEA
    Q9UBC3DNMT3BDNA (cytosine-5)-methyltransferase 3BT65501SEA
    O43463SUV39H1Histone-lysine N-methyltransferase SUV39H1T39519SEA
    Q92800EZH1Histone-lysine N-methyltransferase EZH1T17986SEA
    P09210GSTA2Glutathione S-transferase A2T53510SEA
    Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
    O60603TLR2Toll-like receptor 2T82078SEA
    P00480OTCOrnithine transcarbamylaseT52098SEA
    P42263GRIA3Glutamate receptor AMPA 3T62391SEA
    Q86Y97KMT5CHistone-lysine N-methyltransferase KMT5CT68490SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
    T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
    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
    T06046DI0287Myocardial infarction[ICD-11: BA41-BA43]P29474NOS3
    T99402DI0331Parkinsonism[ICD-11: 8A00]Q14833GRM4
    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
    T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
    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
    T88304DI0012Acute myeloid leukaemia[ICD-11: 2A60]P26358DNMT1
    T88304DI0284Myelodysplastic syndrome[ICD-11: 2A37]P26358DNMT1
    T88304DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P26358DNMT1
    T87686DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q8TEK3DOT1L
    T87686DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q8TEK3DOT1L
    T87686DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q8TEK3DOT1L
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
    T65501DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBC3DNMT3B
    T17986DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q92800EZH1
    T17986DI0238Lung cancer[ICD-11: 2C25]Q92800EZH1
    T17986DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q92800EZH1
    T17986DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q92800EZH1
    T17986DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q92800EZH1
    T17986DI0361Renal cell carcinoma[ICD-11: 2C90]Q92800EZH1
    T17986DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92800EZH1
    T17986DI0423Ureteral cancer[ICD-11: 2C92]Q92800EZH1
    T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
    T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
    T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
    T62391DI0298Neuropathy[ICD-11: 8C0Z]P42263GRIA3

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