Emarginatine C



Compound IDCDAMM03028
Common nameEmarginatine C
IUPAC name[19,22,24-triacetyloxy-20-(acetyloxymethyl)-21,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
Molecular formulaC41H48N2O18

Experimental data

Retention time17.86
Adduct[M+2H]2+
Actual mz429.152
Theoretical mz429.152
Error0.41
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0977

Identifiers and class information

Inchi keyOOZYNQOOJZTXAC-UHFFFAOYNA-N
SmilesO=C1OCC2(OC34C(OC(=O)C)C2C(OC(=O)C)C(O)C4(COC(=O)C)C(OC(=O)C)C(OC(=O)C=5C=CC(=O)N(C5)C)C(OC(=O)C(C)C(C6=NC=CC=C16)C)C3(O)C)C
SuperclassAlkaloids and derivatives
Class

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)8
    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)9
    Number of reactive functional groups (#rtvFG)7
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)856.833
    Computed dipole moment(dipole)11.572
    Total solvent accessible surface area (SASA)1005
    Hydrophobic component of SASA (FOSA)556.789
    Hydrophilic component of SASA (FISA)249.023
    Pie component of the SASA (PISA)199.185
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2236.08
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)21.2
    Free energy of solvation of dipole (dip^2/V)0.0598873
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0298322
    Globularity descriptor (glob)0.822858
    Predicted polarizability in cubic angstroms (QPpolrz)79.457
    Predicted hexadecane/gas partition coefficient (QPlogPC16)21.651
    Predicted octanol/gas partition coefficient (QPlogPoct)43.074
    Predicted water/gas partition coefficient (QPlogPw)27.012
    Predicted octanol/water partition coefficient (QPlogPo/w)2.792
    Predicted aqueous solubility (QPlogS)-4.875
    Conformation-independent predicted aqueous solubility (CIQPlogS)-8.414
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.348
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)43.094
    Predicted brain/blood partition coefficient (QPlogBB)-2.431
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)16.532
    Predicted skin permeability, log Kp (QPlogKp)-4.543
    PM3 calculated ionization potential (IP(ev))9.056
    PM3 calculated electron affinity (EA(eV))0.839
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.019
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)46.63
    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)290.985
    Number of nitrogen and oxygen atoms (#NandO)20
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P08183ABCB1P-glycoprotein 1T25258SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1

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