Compound ID	CDAMM02194
Common name	O-Ureidohomoserine
IUPAC name	2-amino-4-(carbamoylamino)oxybutanoic acid
Molecular formula	C₅H₁₁N₃O₄

Experimental data

Retention time	0.54
Adduct	[M+NH4]+
Actual mz	195.109
Theoretical mz	195.109
Error	0.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5646

Identifiers and class information

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

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0012271
KNApSAcK ID
FooDB ID	FDB028907
DrugBank ID
ChEBI ID
Pubchem Compound ID	21126175
PlantCyc ID	O-UREIDOHOMOSERINE
UNPD ID
Coconut ID	CNP0136304
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)	1
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	177.16
Computed dipole moment(dipole)	9.141
Total solvent accessible surface area (SASA)	370.093
Hydrophobic component of SASA (FOSA)	74.211
Hydrophilic component of SASA (FISA)	295.882
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	584.34
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	6.7
Free energy of solvation of dipole (dip^2/V)	0.143004
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0443445
Globularity descriptor (glob)	0.913337
Predicted polarizability in cubic angstroms (QPpolrz)	13.379
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.173
Predicted octanol/gas partition coefficient (QPlogPoct)	18.665
Predicted water/gas partition coefficient (QPlogPw)	19.226
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.547
Predicted aqueous solubility (QPlogS)	0.922
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.924
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.479
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.522
Predicted brain/blood partition coefficient (QPlogBB)	-1.764
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.389
Predicted skin permeability, log Kp (QPlogKp)	-8.459
PM3 calculated ionization potential (IP(ev))	10.067
PM3 calculated electron affinity (EA(eV))	-0.621
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.401
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)	34.321
Van der Waals surface area (PSA)	150.424
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P09960	LTA4H	Leukotriene A4 hydrolase	T03691	SEA
Q14833	GRM4	Metabotropic glutamate receptor 4	T99402	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	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
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q9ULA0	DNPEP	Aspartyl aminopeptidase	T45287	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	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
T03691	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P09960	LTA4H
T99402	DI0331	Parkinsonism	[ICD-11: 8A00]	Q14833	GRM4
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T45287	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q9ULA0	DNPEP
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC