Ethylmethylacetic acid



Compound IDCDAMM01848
Common nameEthylmethylacetic acid
IUPAC name2-methylbutanoic acid
Molecular formulaC5H10O2

Experimental data

Retention time5.59
Adduct[M+H]+
Actual mz103.076
Theoretical mz103.075
Error4.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9349

Identifiers and class information

Inchi keyWLAMNBDJUVNPJU-UHFFFAOYNA-N
SmilesO=C(O)C(C)CC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)1
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)102.133
    Computed dipole moment(dipole)5.835
    Total solvent accessible surface area (SASA)301.15
    Hydrophobic component of SASA (FOSA)214.303
    Hydrophilic component of SASA (FISA)86.847
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)453.547
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0750704
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0066412
    Globularity descriptor (glob)0.947974
    Predicted polarizability in cubic angstroms (QPpolrz)10.713
    Predicted hexadecane/gas partition coefficient (QPlogPC16)3.507
    Predicted octanol/gas partition coefficient (QPlogPoct)6.149
    Predicted water/gas partition coefficient (QPlogPw)4.028
    Predicted octanol/water partition coefficient (QPlogPo/w)1.344
    Predicted aqueous solubility (QPlogS)-0.678
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.589
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.566
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)376.642
    Predicted brain/blood partition coefficient (QPlogBB)-0.201
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)218.986
    Predicted skin permeability, log Kp (QPlogKp)-2.928
    PM3 calculated ionization potential (IP(ev))10.731
    PM3 calculated electron affinity (EA(eV))-1.112
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.743
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)80.921
    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)47.24
    Number of nitrogen and oxygen atoms (#NandO)2
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    O15379HDAC3Histone deacetylase 3T05090SwissTargetPrediction
    P08473MMENeprilysinT05409SEA
    P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
    Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
    Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
    Q9H4A4RNPEPAminopeptidase BT57818SEA
    Q07075ENPEPAminopeptidase AT31956SEA
    Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
    P15085CPA1Carboxypeptidase A1T33966SEA
    Q9Y3Q0NAALAD2NAALADase IIT70036SEA
    Q92820GGHGamma-glutamyl hydrolaseT71646SEA
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
    T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
    T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
    T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
    T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
    T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
    T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
    T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
    T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1

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