Eujambin



Compound IDCDAMM02954
Common nameEujambin
IUPAC name[5-acetyloxy-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4-hydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Molecular formulaC30H26O17

Experimental data

Retention time16.74
Adduct[M+H]+
Actual mz659.133
Theoretical mz659.124
Error13.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.325

Identifiers and class information

Inchi keyPYGGSPJDJQBCNV-UHFFFAOYNA-N
SmilesO=C(OC1C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=C(O)C(O)=C(O)C4)OC(C)C(OC(=O)C)C1O)C5=CC(O)=C(O)C(O)=C5
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    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)14
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)658.525
    Computed dipole moment(dipole)12.035
    Total solvent accessible surface area (SASA)870.322
    Hydrophobic component of SASA (FOSA)168.43
    Hydrophilic component of SASA (FISA)477.198
    Pie component of the SASA (PISA)224.694
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1697.89
    Number of hydrogen bond donors (donorHB)8
    Number of hydrogen bond acceptors (accptHB)15.65
    Free energy of solvation of dipole (dip^2/V)0.0853101
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0508604
    Globularity descriptor (glob)0.790845
    Predicted polarizability in cubic angstroms (QPpolrz)54.952
    Predicted hexadecane/gas partition coefficient (QPlogPC16)20.738
    Predicted octanol/gas partition coefficient (QPlogPoct)41.085
    Predicted water/gas partition coefficient (QPlogPw)30.632
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.432
    Predicted aqueous solubility (QPlogS)-4.107
    Conformation-independent predicted aqueous solubility (CIQPlogS)-7.154
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.988
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.296
    Predicted brain/blood partition coefficient (QPlogBB)-5.367
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.076
    Predicted skin permeability, log Kp (QPlogKp)-8.179
    PM3 calculated ionization potential (IP(ev))8.823
    PM3 calculated electron affinity (EA(eV))0.944
    Number of likely metabolic reactions (#metab)9
    Prediction of binding to human serum albumin (QPlogKhsa)-0.506
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
    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)309.512
    Number of nitrogen and oxygen atoms (#NandO)17
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P43166CA7Carbonic anhydrase VIIT37541SEA
    P22748CA4Carbonic anhydrase IVT53378SEA
    P15121AKR1B1Aldose reductaseT26623SEA
    Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
    P05121SERPINE1Plasminogen activator inhibitor-1T15556SEA
    P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
    P08183ABCB1P-glycoprotein 1T25258SEA
    P51812RPS6KA3Ribosomal protein S6 kinase alpha 3T03279SwissTargetPrediction
    Q9NPH5NOX4NADPH oxidase 4T29741SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
    P47989XDHXanthine dehydrogenaseT40954SEA
    P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    Q04760GLO1Glyoxalase IT88285SEA
    P04637TP53Tumour suppressor p53/oncoprotein Mdm2T15739SEA
    Q9HC98NEK6Serine/threonine-protein kinase NEK6T78992SEA
    P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
    Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA
    Q15717ELAVL1ELAV-like protein 1T78349SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
    T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
    T15556DI0037Asthma[ICD-11: CA23]P05121SERPINE1
    T15556DI0405Thrombosis[ICD-11: DB61-GB90]P05121SERPINE1
    T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
    T03279DI0249Mature B-cell leukaemia[ICD-11: 2A82]P51812RPS6KA3
    T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
    T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
    T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
    T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T15739DI0233Lip/oral cavity/pharynx neoplasm[ICD-11: 2B6E]P04637TP53
    T15739DI0323Ovarian dysfunction[ICD-11: 5A80]P04637TP53
    T15739DI0413Transplant rejection[ICD-11: NE84]P04637TP53
    T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
    T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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