2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one;Pyranone



Compound IDCDAMM02915
Common name2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one;Pyranone
IUPAC name3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
Molecular formulaC6H8O4

Experimental data

Retention time15.08
Adduct[M+H]+
Actual mz145.051
Theoretical mz145.049
Error9.13
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0958

Identifiers and class information

Inchi keyVOLMSPGWNYJHQQ-UHFFFAOYNA-N
SmilesO=C1C(O)=C(OCC1O)C
SuperclassOrganoheterocyclic compounds
ClassPyrans

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    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)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)144.127
    Computed dipole moment(dipole)2.197
    Total solvent accessible surface area (SASA)322.452
    Hydrophobic component of SASA (FOSA)167.908
    Hydrophilic component of SASA (FISA)143.045
    Pie component of the SASA (PISA)11.499
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)494.502
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)5.2
    Free energy of solvation of dipole (dip^2/V)0.0097611
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0228062
    Globularity descriptor (glob)0.937877
    Predicted polarizability in cubic angstroms (QPpolrz)12.462
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.55
    Predicted octanol/gas partition coefficient (QPlogPoct)9.328
    Predicted water/gas partition coefficient (QPlogPw)9.156
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.576
    Predicted aqueous solubility (QPlogS)-0.702
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.792
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.592
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)435.919
    Predicted brain/blood partition coefficient (QPlogBB)-0.641
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)201.646
    Predicted skin permeability, log Kp (QPlogKp)-3.923
    PM3 calculated ionization potential (IP(ev))9.122
    PM3 calculated electron affinity (EA(eV))0.512
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-0.803
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)70.814
    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)80.026
    Number of nitrogen and oxygen atoms (#NandO)4
    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

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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