(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide



Compound IDCDAMM02960
Common name(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
IUPAC name3-methylsulfinyl-1-(prop-2-enyldisulfanyl)prop-1-ene
Molecular formulaC7H12OS3

Experimental data

Retention time0.48
Adduct[M+H]+
Actual mz209.015
Theoretical mz209.012
Error11.12
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8208

Identifiers and class information

Inchi keyFPQGSXSLZNUUFB-GQCTYLIANA-N
SmilesO=S(C)CC=CSSCC=C
SuperclassOrganosulfur compounds
ClassSulfoxides

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)6
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)208.351
    Computed dipole moment(dipole)4.453
    Total solvent accessible surface area (SASA)470.753
    Hydrophobic component of SASA (FOSA)255.154
    Hydrophilic component of SASA (FISA)47.164
    Pie component of the SASA (PISA)63.546
    Weakly polar component of the SASA (WPSA)104.888
    Total solvent accesible volume (volume)747.221
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)5
    Free energy of solvation of dipole (dip^2/V)0.0265314
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.845937
    Predicted polarizability in cubic angstroms (QPpolrz)20.504
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.448
    Predicted octanol/gas partition coefficient (QPlogPoct)9.162
    Predicted water/gas partition coefficient (QPlogPw)7.743
    Predicted octanol/water partition coefficient (QPlogPo/w)1.883
    Predicted aqueous solubility (QPlogS)-0.7
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.178
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.328
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)140.814
    Predicted brain/blood partition coefficient (QPlogBB)0.02
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)7276.99
    Predicted skin permeability, log Kp (QPlogKp)-1.589
    PM3 calculated ionization potential (IP(ev))9.244
    PM3 calculated electron affinity (EA(eV))2.339
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-0.805
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)76.428
    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)20.457
    Number of nitrogen and oxygen atoms (#NandO)1
    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

    Copyright © 2025