Compound ID	CDAMM00825
Common name	(R)C(R)S-S-Propylcysteine sulfoxide
IUPAC name	2-amino-3-propylsulfinylpropanoic acid
Molecular formula	C₆H₁₃NO₃S

Experimental data

Retention time	0.43
Adduct	[M+Na]+
Actual mz	202.051
Theoretical mz	202.051
Error	2.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.022

Identifiers and class information

Inchi key	JZKMSAGUCSIIAH-UHFFFAOYNA-N
Smiles	O=C(O)C(N)CS(=O)CCC
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0029442
KNApSAcK ID	C00040074
FooDB ID	FDB000550
DrugBank ID
ChEBI ID
Pubchem Compound ID	350625
PlantCyc ID
UNPD ID	UNPD49828
Coconut ID	CNP0403967
LipidMAPS ID
NANPDB ID

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)	179.234
Computed dipole moment(dipole)	10.258
Total solvent accessible surface area (SASA)	406.541
Hydrophobic component of SASA (FOSA)	207.218
Hydrophilic component of SASA (FISA)	185.06
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	14.264
Total solvent accesible volume (volume)	641.257
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.164092
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0208719
Globularity descriptor (glob)	0.884603
Predicted polarizability in cubic angstroms (QPpolrz)	15.656
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.933
Predicted octanol/gas partition coefficient (QPlogPoct)	13.02
Predicted water/gas partition coefficient (QPlogPw)	11.977
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.229
Predicted aqueous solubility (QPlogS)	0.707
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.202
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.318
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.438
Predicted brain/blood partition coefficient (QPlogBB)	-0.941
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.366
Predicted skin permeability, log Kp (QPlogKp)	-6.417
PM3 calculated ionization potential (IP(ev))	9.624
PM3 calculated electron affinity (EA(eV))	0.471
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.005
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.477
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)	93.653
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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P43005	SLC1A1	Excitatory amino acid transporter 3	T31721	SEA
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SEA
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3