Isochorismate



Compound IDCDAMM00469
Common nameIsochorismate
IUPAC name2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
Molecular formulaC9H8O7

Experimental data

Retention time7.62
Adduct[M+H]+
Actual mz229.034
Theoretical mz229.034
Error0.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.4763

Identifiers and class information

Inchi keyYPCJAJNWGKHVRO-MLHKIVSYNA-N
SmilesO=C(O)C(=O)OC1C(O)=C(C=CC1)C(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Piper longum 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)2
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)3
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)228.158
    Computed dipole moment(dipole)13.139
    Total solvent accessible surface area (SASA)413.277
    Hydrophobic component of SASA (FOSA)46.469
    Hydrophilic component of SASA (FISA)295.646
    Pie component of the SASA (PISA)71.162
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)677.529
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)7
    Free energy of solvation of dipole (dip^2/V)0.254793
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0169378
    Globularity descriptor (glob)0.902699
    Predicted polarizability in cubic angstroms (QPpolrz)19.714
    Predicted hexadecane/gas partition coefficient (QPlogPC16)7.421
    Predicted octanol/gas partition coefficient (QPlogPoct)15.509
    Predicted water/gas partition coefficient (QPlogPw)10.906
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.174
    Predicted aqueous solubility (QPlogS)-1.187
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.384
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0.169
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.999
    Predicted brain/blood partition coefficient (QPlogBB)-2.036
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.457
    Predicted skin permeability, log Kp (QPlogKp)-6.43
    PM3 calculated ionization potential (IP(ev))10.783
    PM3 calculated electron affinity (EA(eV))0.232
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-1.187
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)25.919
    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)160.699
    Number of nitrogen and oxygen atoms (#NandO)7
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)1

    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

    Copyright © 2025