Secocepharanthine



Compound IDCDAMM03033
Common nameSecocepharanthine
IUPAC name4-methoxy-3-[4-[[4-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]benzaldehyde
Molecular formulaC37H36N2O8

Experimental data

Retention time3.5
Adduct[M+Na]+
Actual mz659.234
Theoretical mz659.236
Error3.52
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0978

Identifiers and class information

Inchi keyZYINZEUJUZRZKV-DKKPLQGMNA-N
SmilesO=CC1=CC=C(OC)C(OC2=CC=C(C=C2)CC3C4=C(OC=5C=C6C(=O)N(C)CCC6=CC5OC)C=7OCOC7C=C4CCN3C)=C1
SuperclassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)1
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)636.7
    Computed dipole moment(dipole)2.038
    Total solvent accessible surface area (SASA)791.965
    Hydrophobic component of SASA (FOSA)494.838
    Hydrophilic component of SASA (FISA)101.567
    Pie component of the SASA (PISA)195.561
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1697.45
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)11
    Free energy of solvation of dipole (dip^2/V)0.0024472
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.868943
    Predicted polarizability in cubic angstroms (QPpolrz)57.867
    Predicted hexadecane/gas partition coefficient (QPlogPC16)15.644
    Predicted octanol/gas partition coefficient (QPlogPoct)25.471
    Predicted water/gas partition coefficient (QPlogPw)12.496
    Predicted octanol/water partition coefficient (QPlogPo/w)4.011
    Predicted aqueous solubility (QPlogS)-2.781
    Conformation-independent predicted aqueous solubility (CIQPlogS)-8.153
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.311
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)268.932
    Predicted brain/blood partition coefficient (QPlogBB)-0.477
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)132.355
    Predicted skin permeability, log Kp (QPlogKp)-3.901
    PM3 calculated ionization potential (IP(ev))8.922
    PM3 calculated electron affinity (EA(eV))0.673
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)0.221
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)80.96
    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)107.055
    Number of nitrogen and oxygen atoms (#NandO)10
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    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
    Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
    Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
    Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
    T04388DI0285Myelopathy[ICD-11: 8B42]Q9UGI6KCNN3
    T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2

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