7-Hydroxy viteoid II



Compound IDCDAMM00316
Common name7-Hydroxy viteoid II
IUPAC name5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
Molecular formulaC9H12O5

Experimental data

Retention time13.381
Adduct[M+H]+
Actual mz201.075
Theoretical mz201.076
Error1.73
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.72

Identifiers and class information

Inchi keyZTORISRLTYWNKJ-DTFNNXJNNA-N
SmilesO=C1OCCC2C1=C(CO)C(O)C2O
SuperclassOrganoheterocyclic compounds
ClassLactones

Plant source

  • Pedalium murex 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)4
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)200.191
    Computed dipole moment(dipole)4.102
    Total solvent accessible surface area (SASA)377.414
    Hydrophobic component of SASA (FOSA)185.977
    Hydrophilic component of SASA (FISA)188.813
    Pie component of the SASA (PISA)2.624
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)624.14
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)8.1
    Free energy of solvation of dipole (dip^2/V)0.0269593
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.037173
    Globularity descriptor (glob)0.93584
    Predicted polarizability in cubic angstroms (QPpolrz)16.281
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.393
    Predicted octanol/gas partition coefficient (QPlogPoct)14.073
    Predicted water/gas partition coefficient (QPlogPw)13.419
    Predicted octanol/water partition coefficient (QPlogPo/w)-1.132
    Predicted aqueous solubility (QPlogS)-0.988
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.884
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.583
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)160.467
    Predicted brain/blood partition coefficient (QPlogBB)-1.115
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)68.465
    Predicted skin permeability, log Kp (QPlogKp)-4.606
    PM3 calculated ionization potential (IP(ev))10.293
    PM3 calculated electron affinity (EA(eV))0.385
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)-0.848
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)59.789
    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)103.598
    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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