Veratroylzygadenine



Compound IDCDAMM02937
Common nameVeratroylzygadenine
IUPAC name(10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 3,4-dimethoxybenzoate
Molecular formulaC36H51NO10

Experimental data

Retention time4.23
Adduct[M+H]+
Actual mz658.362
Theoretical mz658.358
Error5.5
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3596

Identifiers and class information

Inchi keyLQZYJVWXEFXUJG-CFMFJQGPNA-N
SmilesO=C(OC1CCC2(C)C3CCC4C5(O)C(O)C(O)C6C(CN7CC(C)CCC7C6(O)C)C5CC42OC13O)C8=CC=C(OC)C(OC)=C8
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    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)9
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)657.8
    Computed dipole moment(dipole)6.033
    Total solvent accessible surface area (SASA)905.829
    Hydrophobic component of SASA (FOSA)651.038
    Hydrophilic component of SASA (FISA)167.895
    Pie component of the SASA (PISA)86.896
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1854.26
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)11.9
    Free energy of solvation of dipole (dip^2/V)0.0196273
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0293755
    Globularity descriptor (glob)0.805811
    Predicted polarizability in cubic angstroms (QPpolrz)63.105
    Predicted hexadecane/gas partition coefficient (QPlogPC16)18.107
    Predicted octanol/gas partition coefficient (QPlogPoct)35.222
    Predicted water/gas partition coefficient (QPlogPw)20.691
    Predicted octanol/water partition coefficient (QPlogPo/w)3.813
    Predicted aqueous solubility (QPlogS)-5.396
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.8
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.815
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)63.19
    Predicted brain/blood partition coefficient (QPlogBB)-1.304
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)27.661
    Predicted skin permeability, log Kp (QPlogKp)-5.506
    PM3 calculated ionization potential (IP(ev))8.775
    PM3 calculated electron affinity (EA(eV))0.404
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)0.786
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)55.585
    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)147.021
    Number of nitrogen and oxygen atoms (#NandO)11
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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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