Mintsulfide



Compound IDCDAMM02946
Common nameMintsulfide
IUPAC name2-methyl-8-methylidene-5-propan-2-yl-11-thiatricyclo[5.3.1.02,6]undecane
Molecular formulaC15H24S

Experimental data

Retention time14.28
Adduct[M+H]+
Actual mz237.168
Theoretical mz237.167
Error4.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8627

Identifiers and class information

Inchi keyHVLGGQYBXOJMLO-UHFFFAOYNA-N
SmilesS1C2C(=C)CCC1C3(C)CCC(C(C)C)C23
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    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)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)2
    Molecular weight (mol_MW)236.415
    Computed dipole moment(dipole)2.463
    Total solvent accessible surface area (SASA)474.54
    Hydrophobic component of SASA (FOSA)409.919
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)28.773
    Weakly polar component of the SASA (WPSA)35.848
    Total solvent accesible volume (volume)842.178
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)0.5
    Free energy of solvation of dipole (dip^2/V)0.0072052
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.908855
    Predicted polarizability in cubic angstroms (QPpolrz)27.183
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.743
    Predicted octanol/gas partition coefficient (QPlogPoct)8.526
    Predicted water/gas partition coefficient (QPlogPw)1.341
    Predicted octanol/water partition coefficient (QPlogPo/w)4.067
    Predicted aqueous solubility (QPlogS)-6.153
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.153
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.144
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
    Predicted brain/blood partition coefficient (QPlogBB)0.784
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9272.01
    Predicted skin permeability, log Kp (QPlogKp)-1.322
    PM3 calculated ionization potential (IP(ev))8.793
    PM3 calculated electron affinity (EA(eV))-0.481
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)0.887
    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)0
    Number of nitrogen and oxygen atoms (#NandO)0
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    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

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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