(R)C(S)S-Alliin



Compound IDCDAMM00379
Common name(R)C(S)S-Alliin
IUPAC name2-amino-3-prop-2-enylsulfinylpropanoic acid
Molecular formulaC6H11NO3S

Experimental data

Retention time6.231
Adduct[M+H]+
Actual mz178.053
Theoretical mz178.053
Error4.15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.88

Identifiers and class information

Inchi keyXUHLIQGRKRUKPH-UHFFFAOYNA-N
SmilesO=C(O)C(N)CS(=O)CC=C
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)177.218
Computed dipole moment(dipole)10.071
Total solvent accessible surface area (SASA)389.101
Hydrophobic component of SASA (FOSA)155.079
Hydrophilic component of SASA (FISA)183.471
Pie component of the SASA (PISA)38.873
Weakly polar component of the SASA (WPSA)11.678
Total solvent accesible volume (volume)620.333
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)6
Free energy of solvation of dipole (dip^2/V)0.163495
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0218074
Globularity descriptor (glob)0.904037
Predicted polarizability in cubic angstroms (QPpolrz)15.19
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.124
Predicted octanol/gas partition coefficient (QPlogPoct)12.932
Predicted water/gas partition coefficient (QPlogPw)12.187
Predicted octanol/water partition coefficient (QPlogPo/w)-2.277
Predicted aqueous solubility (QPlogS)0.955
Conformation-independent predicted aqueous solubility (CIQPlogS)0.232
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.189
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.453
Predicted brain/blood partition coefficient (QPlogBB)-0.868
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)6.397
Predicted skin permeability, log Kp (QPlogKp)-6.25
PM3 calculated ionization potential (IP(ev))9.551
PM3 calculated electron affinity (EA(eV))0.594
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-1.026
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)7.464
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)94.005
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)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
Q16719KYNUKynureninaseT99912SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU

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