Sinalbin A



Compound IDCDAMM01890
Common nameSinalbin A
IUPAC name9-methoxy-2-methylsulfinyl-4H-[1,3]thiazino[6,5-b]indole
Molecular formulaC12H12N2O2S2

Experimental data

Retention time18.78
Adduct[M+H]+
Actual mz281.04
Theoretical mz281.041
Error5.96
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0686

Identifiers and class information

Inchi keyIVCVQRJWYKCARE-UHFFFAOYNA-N
SmilesO=S(C1=NCC=2C=3C=CC=CC3N(OC)C2S1)C
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives

Plant source

  • Curcuma longa 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)1
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)280.359
    Computed dipole moment(dipole)7.306
    Total solvent accessible surface area (SASA)503.847
    Hydrophobic component of SASA (FOSA)209.486
    Hydrophilic component of SASA (FISA)71.162
    Pie component of the SASA (PISA)173.703
    Weakly polar component of the SASA (WPSA)49.496
    Total solvent accesible volume (volume)850.979
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)7.2
    Free energy of solvation of dipole (dip^2/V)0.0627231
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.861944
    Predicted polarizability in cubic angstroms (QPpolrz)28.277
    Predicted hexadecane/gas partition coefficient (QPlogPC16)8.165
    Predicted octanol/gas partition coefficient (QPlogPoct)13.783
    Predicted water/gas partition coefficient (QPlogPw)11.765
    Predicted octanol/water partition coefficient (QPlogPo/w)1.24
    Predicted aqueous solubility (QPlogS)-0.585
    Conformation-independent predicted aqueous solubility (CIQPlogS)-2.402
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.594
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)83.381
    Predicted brain/blood partition coefficient (QPlogBB)-0.074
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2053.64
    Predicted skin permeability, log Kp (QPlogKp)-2.027
    PM3 calculated ionization potential (IP(ev))8.517
    PM3 calculated electron affinity (EA(eV))0.883
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-0.923
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)68.59
    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)44.172
    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

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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