Peyophorine



Compound IDCDAMM03022
Common namePeyophorine
IUPAC name8-ethyl-4-methoxy-9-methyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline
Molecular formulaC14H19NO3

Experimental data

Retention time16.02
Adduct[2M+NH4]+
Actual mz516.306
Theoretical mz516.306
Error0.92
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0264

Identifiers and class information

Inchi keyQJJGMTYVMOHCEO-IMWMWJONNA-N
SmilesO(C=1C=C2C(=C3OCOC13)C(N(CC)CC2)C)C
SuperclassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)2
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)249.309
    Computed dipole moment(dipole)2.724
    Total solvent accessible surface area (SASA)473.049
    Hydrophobic component of SASA (FOSA)434.191
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)38.858
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)820.912
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)4.25
    Free energy of solvation of dipole (dip^2/V)0.0090382
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.896307
    Predicted polarizability in cubic angstroms (QPpolrz)25.786
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.271
    Predicted octanol/gas partition coefficient (QPlogPoct)9.853
    Predicted water/gas partition coefficient (QPlogPw)4.867
    Predicted octanol/water partition coefficient (QPlogPo/w)1.819
    Predicted aqueous solubility (QPlogS)-1.411
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.411
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.121
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2470.59
    Predicted brain/blood partition coefficient (QPlogBB)-0.882
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1454.79
    Predicted skin permeability, log Kp (QPlogKp)-3.253
    PM3 calculated ionization potential (IP(ev))8.858
    PM3 calculated electron affinity (EA(eV))-0.106
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)-0.221
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)31.448
    Number of nitrogen and oxygen atoms (#NandO)4
    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
    P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SEA
    P34969HTR7Serotonin 7 (5-HT7) receptorT79062SEA
    P13726F3Coagulation factor VII/tissue factorT72702SEA
    P21728DRD1Dopamine D1 receptorT22118SEA
    P21918DRD5Dopamine D5 receptorT46828SEA
    Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
    Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
    Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
    P54750PDE1APhosphodiesterase 1AT81637SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T78709DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P08908HTR1A
    T78709DI0117Depression[ICD-11: 6A70-6A7Z]P08908HTR1A
    T78709DI0190Hypertension[ICD-11: BA00-BA04]P08908HTR1A
    T78709DI0264Migraine[ICD-11: 8A80]P08908HTR1A
    T78709DI0270Mood disorder[ICD-11: 6A60-6E23]P08908HTR1A
    T79062DI0025Alzheimer disease[ICD-11: 8A20]P34969HTR7
    T79062DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34969HTR7
    T79062DI0051Bipolar disorder[ICD-11: 6A60]P34969HTR7
    T79062DI0117Depression[ICD-11: 6A70-6A7Z]P34969HTR7
    T79062DI0265Mild neurocognitive disorder[ICD-11: 6D71]P34969HTR7
    T79062DI0331Parkinsonism[ICD-11: 8A00]P34969HTR7
    T79062DI0370Schizophrenia[ICD-11: 6A20]P34969HTR7
    T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
    T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
    T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
    T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
    T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
    T46828DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21918DRD5
    T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
    T04388DI0285Myelopathy[ICD-11: 8B42]Q9UGI6KCNN3
    T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2

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