Wyerol



Compound IDCDAMM03035
Common nameWyerol
IUPAC namemethyl 3-[5-(1-hydroxyhept-4-en-2-ynyl)furan-2-yl]prop-2-enoate
Molecular formulaC15H16O4

Experimental data

Retention time17.92
Adduct[M+H]+
Actual mz261.114
Theoretical mz261.112
Error6.22
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.7834

Identifiers and class information

Inchi keyRIOSBTRTZGOASU-JXWPTCDWNA-N
SmilesO=C(OC)C=CC=1OC(=CC1)C(O)C#CC=CCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)8
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)260.289
    Computed dipole moment(dipole)4.352
    Total solvent accessible surface area (SASA)619.193
    Hydrophobic component of SASA (FOSA)331.523
    Hydrophilic component of SASA (FISA)119.068
    Pie component of the SASA (PISA)168.603
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)997.271
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)4.2
    Free energy of solvation of dipole (dip^2/V)0.0189927
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.006783
    Globularity descriptor (glob)0.779617
    Predicted polarizability in cubic angstroms (QPpolrz)30.23
    Predicted hexadecane/gas partition coefficient (QPlogPC16)9.623
    Predicted octanol/gas partition coefficient (QPlogPoct)13.228
    Predicted water/gas partition coefficient (QPlogPw)7.003
    Predicted octanol/water partition coefficient (QPlogPo/w)3.272
    Predicted aqueous solubility (QPlogS)-4.726
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.142
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.902
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)735.83
    Predicted brain/blood partition coefficient (QPlogBB)-1.225
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)355.101
    Predicted skin permeability, log Kp (QPlogKp)-2.352
    PM3 calculated ionization potential (IP(ev))9.024
    PM3 calculated electron affinity (EA(eV))0.818
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)0.159
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)68.859
    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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