Sinalbin B



Compound IDCDAMM02940
Common nameSinalbin B
IUPAC name9-methoxy-2-methylsulfanyl-4H-[1,3]thiazino[6,5-b]indole
Molecular formulaC12H12N2OS2

Experimental data

Retention time0.57
Adduct[M+K]+
Actual mz303.004
Theoretical mz303.002
Error4.76
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0657

Identifiers and class information

Inchi keyJCYHQSOLTRRNNC-UHFFFAOYSA-N
SmilesN1=C(SC2=C(C=3C=CC=CC3N2OC)C1)SC
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)2
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)264.36
    Computed dipole moment(dipole)4.377
    Total solvent accessible surface area (SASA)491.632
    Hydrophobic component of SASA (FOSA)214.94
    Hydrophilic component of SASA (FISA)38.837
    Pie component of the SASA (PISA)167.67
    Weakly polar component of the SASA (WPSA)70.185
    Total solvent accesible volume (volume)827.238
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)3.2
    Free energy of solvation of dipole (dip^2/V)0.023163
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.866853
    Predicted polarizability in cubic angstroms (QPpolrz)27.269
    Predicted hexadecane/gas partition coefficient (QPlogPC16)7.829
    Predicted octanol/gas partition coefficient (QPlogPoct)10.671
    Predicted water/gas partition coefficient (QPlogPw)5.042
    Predicted octanol/water partition coefficient (QPlogPo/w)3.329
    Predicted aqueous solubility (QPlogS)-3.838
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.917
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.486
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4242.34
    Predicted brain/blood partition coefficient (QPlogBB)0.271
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5717.28
    Predicted skin permeability, log Kp (QPlogKp)-1.453
    PM3 calculated ionization potential (IP(ev))8.436
    PM3 calculated electron affinity (EA(eV))0.776
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)0.079
    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)33.378
    Number of nitrogen and oxygen atoms (#NandO)3
    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

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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