Compound ID	CDAMM00045
Common name	L-Arginine
IUPAC name	(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
Molecular formula	C₆H₁₄N₄O₂

Experimental data

Retention time	5.71
Adduct	[M+H]+
Actual mz	175.119
Theoretical mz	175.119
Error	1.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	9.136

Identifiers and class information

Inchi key	ODKSFYDXXFIFQN-BYPYZUCNSA-N
Smiles	C(CC(C(=O)O)N)CN=C(N)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

External sources

HMDB ID	HMDB0000517
KNApSAcK ID	C00001340
FooDB ID	FDB002257
DrugBank ID	DB00125
ChEBI ID	CHEBI:15816
Pubchem Compound ID	6322
PlantCyc ID	ARG
UNPD ID	UNPD20394
Coconut ID	CNP0257247
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	1
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	174.202
Computed dipole moment(dipole)	7.345
Total solvent accessible surface area (SASA)	415.466
Hydrophobic component of SASA (FOSA)	119.44
Hydrophilic component of SASA (FISA)	296.026
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	641.288
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0841301
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0318408
Globularity descriptor (glob)	0.865629
Predicted polarizability in cubic angstroms (QPpolrz)	15.016
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.596
Predicted octanol/gas partition coefficient (QPlogPoct)	18.832
Predicted water/gas partition coefficient (QPlogPw)	16.366
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.577
Predicted aqueous solubility (QPlogS)	-0.149
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.174
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.625
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.975
Predicted brain/blood partition coefficient (QPlogBB)	-2.094
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.388
Predicted skin permeability, log Kp (QPlogKp)	-10.428
PM3 calculated ionization potential (IP(ev))	8.028
PM3 calculated electron affinity (EA(eV))	-1.282
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.229
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	144.968
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P08514	ITGA2B	Integrin alpha-IIb/beta-3	T50688	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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
P04229	HLA-DRB1	HLA class II histocompatibility antigen DRB1-1	T83611	SEA
Q01726	MC1R	Melanocortin receptor 1	T35842	SEA
Q16581	C3AR1	C3a anaphylatoxin chemotactic receptor	T30219	SEA
P25116	F2R	Proteinase-activated receptor 1	T36483	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
Q04756	HGFAC	Hepatocyte growth factor activator	T38584	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA
Q15109	AGER	Advanced glycosylation end product receptor	T07400	SEA
P09958	FUR	HUMAN dibasic-processing enzyme	T98945	SEA
P17342	NPR3	Natriuretic peptide receptor	T92963	SEA
P16066	NPR1	Atrial natriuretic peptide receptor A	T71230	SEA
P05106	ITGB3	Integrin beta-3	T26457	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
Q16348	PEPT2	Solute carrier family 15 member 2	T52067	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
T50688	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P08514	ITGA2B
T50688	DI0030	Angina pectoris	[ICD-11: BA40]	P08514	ITGA2B
T50688	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P08514	ITGA2B
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T83611	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P04229	HLA-DRB1
T35842	DI0192	Hypoactive sexual desire dysfunction	[ICD-11: HA00]	Q01726	MC1R
T35842	DI0205	Inborn porphyrin/heme metabolism error	[ICD-11: 5C58]	Q01726	MC1R
T36483	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P25116	F2R
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
T98945	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P09958	FUR
T92963	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P17342	NPR3
T71230	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P16066	NPR1
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC