Compound ID	CDAMM00573
Common name	Methionine sulfoxide
IUPAC name	2-amino-4-methylsulfinylbutanoic acid
Molecular formula	C₅H₁₁NO₃S

Experimental data

Retention time	9.65
Adduct	[M+Na]+
Actual mz	188.035
Theoretical mz	188.035
Error	2.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7054

Identifiers and class information

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

Plant source

Piper longum L.

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0002005
KNApSAcK ID
FooDB ID	FDB022789
DrugBank ID	DB02235
ChEBI ID	CHEBI:17016
Pubchem Compound ID	847
PlantCyc ID	CPD-8990
UNPD ID	UNPD15039
Coconut ID	CNP0198951
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	165.207
Computed dipole moment(dipole)	10.207
Total solvent accessible surface area (SASA)	370.472
Hydrophobic component of SASA (FOSA)	158.866
Hydrophilic component of SASA (FISA)	188.733
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	22.873
Total solvent accesible volume (volume)	577.348
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.180443
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0327268
Globularity descriptor (glob)	0.90511
Predicted polarizability in cubic angstroms (QPpolrz)	13.741
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.742
Predicted octanol/gas partition coefficient (QPlogPoct)	14.703
Predicted water/gas partition coefficient (QPlogPw)	14.588
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.899
Predicted aqueous solubility (QPlogS)	0.93
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.531
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.986
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.404
Predicted brain/blood partition coefficient (QPlogBB)	-0.819
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.507
Predicted skin permeability, log Kp (QPlogKp)	-6.58
PM3 calculated ionization potential (IP(ev))	9.624
PM3 calculated electron affinity (EA(eV))	0.338
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.087
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	2.927
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)	93.423
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
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
P54289	CACNA2D1	Voltage-gated calcium channel alpha2/delta subunit 1 (by homology)	T84316	SwissTargetPrediction
Q14833	GRM4	Metabotropic glutamate receptor 4	T99402	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
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
P42262	GRIA2	Glutamate receptor ionotropic, AMPA 2	T42392	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
Q15109	AGER	Advanced glycosylation end product receptor	T07400	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA
Q6ZQN7	SLCO4C1	Organic anion transporter M1	T36053	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16117	DI0173	Headache	[ICD-11: 8A80-8A84]	P29475	NOS1
T16117	DI0264	Migraine	[ICD-11: 8A80]	P29475	NOS1
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
T06046	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P29474	NOS3
T84316	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P54289	CACNA2D1
T84316	DI0190	Hypertension	[ICD-11: BA00-BA04]	P54289	CACNA2D1
T99402	DI0331	Parkinsonism	[ICD-11: 8A00]	Q14833	GRM4
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
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T42392	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42262	GRIA2
T99912	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q16719	KYNU
T99912	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q16719	KYNU
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T07400	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15109	AGER
T07400	DI0083	Chronic kidney disease	[ICD-11: GB61]	Q15109	AGER
T07400	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	Q15109	AGER
T07400	DI0196	Hypotension	[ICD-11: BA20-BA21]	Q15109	AGER
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3
T36053	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q6ZQN7	SLCO4C1
T36053	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q6ZQN7	SLCO4C1