Compound ID	CDAMM00044
Common name	2-Oxoarginine
IUPAC name	5-(diaminomethylideneamino)-2-oxopentanoic acid
Molecular formula	C₆H₁₁N₃O₃

Experimental data

Retention time	7.08
Adduct	[M+H]+
Actual mz	174.087
Theoretical mz	174.087
Error	0.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0315

Identifiers and class information

Inchi key	ARBHXJXXVVHMET-UHFFFAOYSA-N
Smiles	C(CC(=O)C(=O)O)CN=C(N)N
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

Piper retrofractum Vahl

Cinnamomum verum J. Presl

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0004225
KNApSAcK ID
FooDB ID	FDB023338
DrugBank ID
ChEBI ID	CHEBI:18253
Pubchem Compound ID	558
PlantCyc ID	CPD-824
UNPD ID	UNPD101099
Coconut ID	CNP0208068
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
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)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	173.171
Computed dipole moment(dipole)	9.969
Total solvent accessible surface area (SASA)	396.068
Hydrophobic component of SASA (FOSA)	108.108
Hydrophilic component of SASA (FISA)	287.96
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	613.663
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.161952
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.033874
Globularity descriptor (glob)	0.881757
Predicted polarizability in cubic angstroms (QPpolrz)	14.552
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.916
Predicted octanol/gas partition coefficient (QPlogPoct)	17.399
Predicted water/gas partition coefficient (QPlogPw)	14.54
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.097
Predicted aqueous solubility (QPlogS)	-0.982
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.838
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.638
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.664
Predicted brain/blood partition coefficient (QPlogBB)	-2.267
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.901
Predicted skin permeability, log Kp (QPlogKp)	-8.313
PM3 calculated ionization potential (IP(ev))	8.35
PM3 calculated electron affinity (EA(eV))	0.287
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.076
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	32.489
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)	145.551
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
Q04756	HGFAC	Hepatocyte growth factor activator	T38584	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1