7-Hydroxy eucommic acid



Compound IDCDAMM00576
Common name7-Hydroxy eucommic acid
IUPAC name2-[4,5-dihydroxy-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid
Molecular formulaC9H14O6

Experimental data

Retention time9.86
Adduct[M+H]+
Actual mz219.084
Theoretical mz219.086
Error10.85
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9357

Identifiers and class information

Inchi keyCONHPIXHDVSPCH-RFNLUOAMNA-N
SmilesO=C(O)CC1C(=C(CO)C(O)C1O)CO
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Piper longum 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)1
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)8
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)218.206
    Computed dipole moment(dipole)11.931
    Total solvent accessible surface area (SASA)414.087
    Hydrophobic component of SASA (FOSA)140.793
    Hydrophilic component of SASA (FISA)271.829
    Pie component of the SASA (PISA)1.465
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)688.782
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)8.8
    Free energy of solvation of dipole (dip^2/V)0.206674
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0475199
    Globularity descriptor (glob)0.91088
    Predicted polarizability in cubic angstroms (QPpolrz)16.288
    Predicted hexadecane/gas partition coefficient (QPlogPC16)7.855
    Predicted octanol/gas partition coefficient (QPlogPoct)20.059
    Predicted water/gas partition coefficient (QPlogPw)16.801
    Predicted octanol/water partition coefficient (QPlogPo/w)-1.252
    Predicted aqueous solubility (QPlogS)-0.896
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.913
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.174
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)6.634
    Predicted brain/blood partition coefficient (QPlogBB)-2.103
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.782
    Predicted skin permeability, log Kp (QPlogKp)-5.756
    PM3 calculated ionization potential (IP(ev))10.302
    PM3 calculated electron affinity (EA(eV))0.011
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-1.1
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)34.32
    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)135.532
    Number of nitrogen and oxygen atoms (#NandO)6
    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

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