2-Acetylpyrrole



Compound IDCDAMM00564
Common name2-Acetylpyrrole
IUPAC name1-(1H-pyrrol-2-yl)ethanone
Molecular formulaC6H7NO

Experimental data

Retention time8.6
Adduct[M+H]+
Actual mz110.06
Theoretical mz110.06
Error4.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7425

Identifiers and class information

Inchi keyIGJQUJNPMOYEJY-UHFFFAOYSA-N
SmilesO=C(C1=CC=CN1)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Piper longum L.

    • 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)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)109.127
    Computed dipole moment(dipole)1.971
    Total solvent accessible surface area (SASA)304.878
    Hydrophobic component of SASA (FOSA)83.351
    Hydrophilic component of SASA (FISA)78.495
    Pie component of the SASA (PISA)143.032
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)450.536
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0086184
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.00656
    Globularity descriptor (glob)0.932235
    Predicted polarizability in cubic angstroms (QPpolrz)12.6
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.236
    Predicted octanol/gas partition coefficient (QPlogPoct)6.098
    Predicted water/gas partition coefficient (QPlogPw)5.174
    Predicted octanol/water partition coefficient (QPlogPo/w)1.223
    Predicted aqueous solubility (QPlogS)-1.102
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.006
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.311
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1784.57
    Predicted brain/blood partition coefficient (QPlogBB)-0.099
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)925.185
    Predicted skin permeability, log Kp (QPlogKp)-2.366
    PM3 calculated ionization potential (IP(ev))9.385
    PM3 calculated electron affinity (EA(eV))0.064
    Number of likely metabolic reactions (#metab)0
    Prediction of binding to human serum albumin (QPlogKhsa)-0.552
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.301
    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)42.753
    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
    Q15118PDK1Pyruvate dehydrogenase kinase isoform 1T20891SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T20891DI0241Lymphoma[ICD-11: 2A80-2A86]Q15118PDK1

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