Dysoxylin C



Compound IDCDAMM03026
Common nameDysoxylin C
IUPAC name[4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] 2-methylbutanoate
Molecular formulaC35H50O10

Experimental data

Retention time16.56
Adduct[M+H]+
Actual mz631.348
Theoretical mz631.347
Error0.67
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8395

Identifiers and class information

Inchi keyLGJGIWPBFNKQNM-YWZVHLDRNA-N
SmilesO=C(OC1CC2C(C3=CCC(C4COC(=O)C4)C31C)(C)C(OC(=O)C(C)CC)C5OCC6(C)C(O)CC(OC(=O)C)C2(C)C56)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea 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)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)6
    Number of reactive functional groups (#rtvFG)4
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)630.774
    Computed dipole moment(dipole)12.618
    Total solvent accessible surface area (SASA)886.488
    Hydrophobic component of SASA (FOSA)711.547
    Hydrophilic component of SASA (FISA)170.272
    Pie component of the SASA (PISA)4.67
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1838.02
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)12.4
    Free energy of solvation of dipole (dip^2/V)0.0866267
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0139878
    Globularity descriptor (glob)0.818575
    Predicted polarizability in cubic angstroms (QPpolrz)63.595
    Predicted hexadecane/gas partition coefficient (QPlogPC16)16.4
    Predicted octanol/gas partition coefficient (QPlogPoct)30.806
    Predicted water/gas partition coefficient (QPlogPw)15.398
    Predicted octanol/water partition coefficient (QPlogPo/w)4.395
    Predicted aqueous solubility (QPlogS)-6.543
    Conformation-independent predicted aqueous solubility (CIQPlogS)-7.201
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.49
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)240.554
    Predicted brain/blood partition coefficient (QPlogBB)-1.492
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)106.051
    Predicted skin permeability, log Kp (QPlogKp)-4.065
    PM3 calculated ionization potential (IP(ev))9.986
    PM3 calculated electron affinity (EA(eV))-0.551
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)0.804
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)82.341
    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)162.938
    Number of nitrogen and oxygen atoms (#NandO)10
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    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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