Compound ID	CDAMM00808
Common name	S-Allylcysteine
IUPAC name	2-amino-3-prop-2-enylsulfanylpropanoic acid
Molecular formula	C₆H₁₁NO₂S

Experimental data

Retention time	10.06
Adduct	[M+Na]+
Actual mz	184.04
Theoretical mz	184.04
Error	1.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1372

Identifiers and class information

Inchi key	ZFAHNWWNDFHPOH-UHFFFAOYNA-N
Smiles	O=C(O)C(N)CSCC=C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0034323
KNApSAcK ID	C00037771
FooDB ID	FDB012675
DrugBank ID
ChEBI ID	CHEBI:74077
Pubchem Compound ID	98280
PlantCyc ID	CPD-9298
UNPD ID	UNPD179567
Coconut ID	CNP0206886
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	161.218
Computed dipole moment(dipole)	6.61
Total solvent accessible surface area (SASA)	391.362
Hydrophobic component of SASA (FOSA)	161.628
Hydrophilic component of SASA (FISA)	150.444
Pie component of the SASA (PISA)	47.127
Weakly polar component of the SASA (WPSA)	32.163
Total solvent accesible volume (volume)	604.894
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0722302
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.01549
Globularity descriptor (glob)	0.883838
Predicted polarizability in cubic angstroms (QPpolrz)	14.651
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.973
Predicted octanol/gas partition coefficient (QPlogPoct)	11.503
Predicted water/gas partition coefficient (QPlogPw)	8.534
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.425
Predicted aqueous solubility (QPlogS)	-0.753
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.13
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.555
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	23.428
Predicted brain/blood partition coefficient (QPlogBB)	-0.605
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.061
Predicted skin permeability, log Kp (QPlogKp)	-5.613
PM3 calculated ionization potential (IP(ev))	9.337
PM3 calculated electron affinity (EA(eV))	0.509
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.861
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	43.12
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)	74.346
Number of nitrogen and oxygen atoms (#NandO)	3
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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	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
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P52732	KIF11	Kinesin-like protein 1	T28484	SEA
P14384	CPM	Carboxypeptidase M	T65483	SEA
O60603	TLR2	Toll-like receptor 2	T82078	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
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T99912	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q16719	KYNU
T99912	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q16719	KYNU
T28484	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P52732	KIF11
T28484	DI0172	Head and neck cancer	[ICD-11: 2D42]	P52732	KIF11
T28484	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P52732	KIF11
T28484	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P52732	KIF11
T28484	DI0274	Multiple myeloma	[ICD-11: 2A83]	P52732	KIF11
T28484	DI0321	Ovarian cancer	[ICD-11: 2C73]	P52732	KIF11
T28484	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P52732	KIF11
T28484	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P52732	KIF11
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2