Artonin D



Compound IDCDAMM03014
Common nameArtonin D
IUPAC name3-(2,4-dihydroxyphenyl)-1-[3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]prop-2-en-1-one
Molecular formulaC40H36O10

Experimental data

Retention time18.12
Adduct[M+H]+
Actual mz677.239
Theoretical mz677.238
Error1.66
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7252

Identifiers and class information

Inchi keyJIQSDJNLGMFGDV-VZUCSPMQNA-N
SmilesO=C(C=CC1=CC=C(O)C=C1O)C2=CC=C(O)C(=C2O)C3C=C(C)CC(C4=CC=C(O)C=C4O)C3C(=O)C=5C=CC=6OC(C=CC6C5O)(C)C
SuperclassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    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)13
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)676.718
    Computed dipole moment(dipole)3.836
    Total solvent accessible surface area (SASA)974.257
    Hydrophobic component of SASA (FOSA)267.081
    Hydrophilic component of SASA (FISA)306.122
    Pie component of the SASA (PISA)401.054
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1913.04
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)8
    Free energy of solvation of dipole (dip^2/V)0.0076906
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0183612
    Globularity descriptor (glob)0.764964
    Predicted polarizability in cubic angstroms (QPpolrz)65.889
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.215
    Predicted octanol/gas partition coefficient (QPlogPoct)34.777
    Predicted water/gas partition coefficient (QPlogPw)19.21
    Predicted octanol/water partition coefficient (QPlogPo/w)5.546
    Predicted aqueous solubility (QPlogS)-8.202
    Conformation-independent predicted aqueous solubility (CIQPlogS)-11.066
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.248
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)12.386
    Predicted brain/blood partition coefficient (QPlogBB)-3.708
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.296
    Predicted skin permeability, log Kp (QPlogKp)-4.5
    PM3 calculated ionization potential (IP(ev))8.853
    PM3 calculated electron affinity (EA(eV))0.642
    Number of likely metabolic reactions (#metab)13
    Prediction of binding to human serum albumin (QPlogKhsa)1.352
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)40.103
    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)195.024
    Number of nitrogen and oxygen atoms (#NandO)10
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)3

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P11926ODC1Ornithine decarboxylaseT60366SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1

    Copyright © 2025