(+)-Elaeocarpine



Compound IDCDAMM00321
Common name(+)-Elaeocarpine
IUPAC name(6aR,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one
Molecular formulaC16H19NO2

Experimental data

Retention time18.355
Adduct[M+H]+
Actual mz258.156
Theoretical mz258.152
Error13.45
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.22

Identifiers and class information

Inchi keyDXTYYNIKCKARPP-NVOPMDDPNA-N
SmilesO=C1C=2C(OC3CCN4CCCC4C13)=CC=CC2C
SuperclassOrganoheterocyclic compounds
ClassBenzopyrans

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)1
    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)0
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)2
    Molecular weight (mol_MW)257.332
    Computed dipole moment(dipole)1.592
    Total solvent accessible surface area (SASA)488.66
    Hydrophobic component of SASA (FOSA)329.878
    Hydrophilic component of SASA (FISA)25.943
    Pie component of the SASA (PISA)132.839
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)855
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)4.75
    Free energy of solvation of dipole (dip^2/V)0.002964
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.89153
    Predicted polarizability in cubic angstroms (QPpolrz)29.332
    Predicted hexadecane/gas partition coefficient (QPlogPC16)7.418
    Predicted octanol/gas partition coefficient (QPlogPoct)11.625
    Predicted water/gas partition coefficient (QPlogPw)6.654
    Predicted octanol/water partition coefficient (QPlogPo/w)2.009
    Predicted aqueous solubility (QPlogS)-1.771
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.787
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.647
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1402.1
    Predicted brain/blood partition coefficient (QPlogBB)0.744
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)788.642
    Predicted skin permeability, log Kp (QPlogKp)-3.592
    PM3 calculated ionization potential (IP(ev))9.157
    PM3 calculated electron affinity (EA(eV))0.53
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.171
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)95.029
    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)37.082
    Number of nitrogen and oxygen atoms (#NandO)3
    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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