Compound ID	CDAMM02063
Common name	Ureidosuccinic acid
IUPAC name	2-(carbamoylamino)butanedioic acid
Molecular formula	C₅H₈N₂O₅

Experimental data

Retention time	10.4
Adduct	[M+H]+
Actual mz	177.051
Theoretical mz	177.05
Error	3.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.708

Identifiers and class information

Inchi key	HLKXYZVTANABHZ-REOHCLBHSA-N
Smiles	O=C(N)NC(C(=O)O)CC(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0000828
KNApSAcK ID	C00007265
FooDB ID	FDB022269
DrugBank ID	DB04252
ChEBI ID	CHEBI:15859
Pubchem Compound ID	279
PlantCyc ID	CARBAMYUL-L-ASPARTAT
UNPD ID
Coconut ID	CNP0396749
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	176.129
Computed dipole moment(dipole)	9.779
Total solvent accessible surface area (SASA)	362.428
Hydrophobic component of SASA (FOSA)	48.107
Hydrophilic component of SASA (FISA)	314.321
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	556.696
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.171781
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0275917
Globularity descriptor (glob)	0.903001
Predicted polarizability in cubic angstroms (QPpolrz)	13.557
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.446
Predicted octanol/gas partition coefficient (QPlogPoct)	15.433
Predicted water/gas partition coefficient (QPlogPw)	15.371
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.253
Predicted aqueous solubility (QPlogS)	0.258
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.422
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.888
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.337
Predicted brain/blood partition coefficient (QPlogBB)	-2.248
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.294
Predicted skin permeability, log Kp (QPlogKp)	-6.928
PM3 calculated ionization potential (IP(ev))	10.604
PM3 calculated electron affinity (EA(eV))	0.189
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.46
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	11.152
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	37.032
Van der Waals surface area (PSA)	162.516
Number of nitrogen and oxygen atoms (#NandO)	7
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
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P08514	ITGA2B	Integrin alpha-IIb/beta-3	T50688	SEA
P08473	MME	Neprilysin	T05409	SEA
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P15086	CPB1	Carboxypeptidase B	T36725	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q92820	GGH	Gamma-glutamyl hydrolase	T71646	SEA
P98073	TMPRSS15	Enteropeptidase	T75772	SEA
O60235	TMPRSS11D	Transmembrane protease serine 11D	T00302	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
P09958	FUR	HUMAN dibasic-processing enzyme	T98945	SEA
Q9Y4G9	PCSK6	Proprotein convertase subtilisin/kexin type 6	T86503	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
P05106	ITGB3	Integrin beta-3	T26457	SEA
Q16348	PEPT2	Solute carrier family 15 member 2	T52067	SEA
Q9HAN5	TRP1	Cationic trypsinogen	T27602	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T38200	DI0207	Indeterminate colitis	[ICD-11: DD72]	P48066	SLC6A11
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
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
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T98945	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P09958	FUR
T27602	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q9HAN5	TRP1
T27602	DI0274	Multiple myeloma	[ICD-11: 2A83]	Q9HAN5	TRP1