24,25-Epoxywithanolide D



Compound IDCDAMM00344
Common name24,25-Epoxywithanolide D
IUPAC name15-[1-(1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl)-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular formulaC28H38O7

Experimental data

Retention time39.367
Adduct[M+NH4]+
Actual mz504.303
Theoretical mz504.296
Error14.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.23

Identifiers and class information

Inchi keyXSDOAUFXJBFVLE-UHFFFAOYNA-N
SmilesO=C1OC(CC2(OC12C)C)C(O)(C)C3CCC4C5CC6OC76C(O)C=CC(=O)C7(C)C5CCC43C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

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)3
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)486.604
    Computed dipole moment(dipole)9.071
    Total solvent accessible surface area (SASA)665.509
    Hydrophobic component of SASA (FOSA)454.371
    Hydrophilic component of SASA (FISA)141.398
    Pie component of the SASA (PISA)69.74
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1356.67
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)11.45
    Free energy of solvation of dipole (dip^2/V)0.060646
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0243314
    Globularity descriptor (glob)0.890553
    Predicted polarizability in cubic angstroms (QPpolrz)46.237
    Predicted hexadecane/gas partition coefficient (QPlogPC16)12.714
    Predicted octanol/gas partition coefficient (QPlogPoct)25.401
    Predicted water/gas partition coefficient (QPlogPw)16.082
    Predicted octanol/water partition coefficient (QPlogPo/w)2.152
    Predicted aqueous solubility (QPlogS)-3.811
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.473
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.636
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)451.876
    Predicted brain/blood partition coefficient (QPlogBB)-0.866
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)209.637
    Predicted skin permeability, log Kp (QPlogKp)-3.496
    PM3 calculated ionization potential (IP(ev))10.491
    PM3 calculated electron affinity (EA(eV))0.543
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)0.01
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.068
    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)119.699
    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)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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