salicyl-6-hydroxy-2-cyclohexene-on-oyl



Compound IDCDAMM02950
Common namesalicyl-6-hydroxy-2-cyclohexene-on-oyl
IUPAC name(2-hydroxyphenyl)methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
Molecular formulaC14H14O5

Experimental data

Retention time10.68
Adduct[M+Na]+
Actual mz285.076
Theoretical mz285.073
Error10.46
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.8044

Identifiers and class information

Inchi keyWYYMYYOXCOEMCU-UHFFFAOYNA-N
SmilesO=C(OCC=1C=CC=CC1O)C2(O)C=CCCC2=O
SuperclassBenzenoids
ClassBenzene and substituted derivatives

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)5
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)262.262
    Computed dipole moment(dipole)6.28
    Total solvent accessible surface area (SASA)508.568
    Hydrophobic component of SASA (FOSA)130.791
    Hydrophilic component of SASA (FISA)142.346
    Pie component of the SASA (PISA)235.431
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)864.995
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)5.5
    Free energy of solvation of dipole (dip^2/V)0.0455947
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0152943
    Globularity descriptor (glob)0.863293
    Predicted polarizability in cubic angstroms (QPpolrz)27.501
    Predicted hexadecane/gas partition coefficient (QPlogPC16)9.355
    Predicted octanol/gas partition coefficient (QPlogPoct)15.381
    Predicted water/gas partition coefficient (QPlogPw)10.756
    Predicted octanol/water partition coefficient (QPlogPo/w)1.629
    Predicted aqueous solubility (QPlogS)-2.886
    Conformation-independent predicted aqueous solubility (CIQPlogS)-2.932
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.867
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)442.626
    Predicted brain/blood partition coefficient (QPlogBB)-1.011
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)205.002
    Predicted skin permeability, log Kp (QPlogKp)-2.834
    PM3 calculated ionization potential (IP(ev))9.272
    PM3 calculated electron affinity (EA(eV))0.016
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)-0.261
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)83.843
    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)101.272
    Number of nitrogen and oxygen atoms (#NandO)5
    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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