Compound ID	CDAMM00717
Common name	Ureidopropionic acid
IUPAC name	3-(carbamoylamino)propanoic acid
Molecular formula	C₄H₈N₂O₃

Experimental data

Retention time	11.74
Adduct	[M+H]+
Actual mz	133.061
Theoretical mz	133.06
Error	6.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8629

Identifiers and class information

Inchi key	JSJWCHRYRHKBBW-UHFFFAOYSA-N
Smiles	O=C(N)NCCC(=O)O
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0000026
KNApSAcK ID
FooDB ID	FDB021879
DrugBank ID
ChEBI ID	CHEBI:18261
Pubchem Compound ID	111
PlantCyc ID	3-UREIDO-PROPIONATE
UNPD ID
Coconut ID	CNP0350035
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	0
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	132.119
Computed dipole moment(dipole)	10.917
Total solvent accessible surface area (SASA)	322.726
Hydrophobic component of SASA (FOSA)	79.863
Hydrophilic component of SASA (FISA)	242.863
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	475.703
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.250559
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0161008
Globularity descriptor (glob)	0.913178
Predicted polarizability in cubic angstroms (QPpolrz)	10.957
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.911
Predicted octanol/gas partition coefficient (QPlogPoct)	12.77
Predicted water/gas partition coefficient (QPlogPw)	11.469
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.039
Predicted aqueous solubility (QPlogS)	0.497
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.193
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.245
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.503
Predicted brain/blood partition coefficient (QPlogBB)	-1.559
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.511
Predicted skin permeability, log Kp (QPlogKp)	-5.707
PM3 calculated ionization potential (IP(ev))	9.996
PM3 calculated electron affinity (EA(eV))	-0.605
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.27
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.417
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	35.593
Van der Waals surface area (PSA)	117.433
Number of nitrogen and oxygen atoms (#NandO)	5
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
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q9Y4C1	KDM3A	Lysine-specific demethylase 3A	T25362	SEA
O15054	KDM6B	Lysine-specific demethylase 6B	T56057	SEA
P15086	CPB1	Carboxypeptidase B	T36725	SEA
P41229	KDM5C	Lysine-specific demethylase 5C	T85540	SEA
Q9Y2K7	KDM2A	Lysine-specific demethylase 2A	T71949	SEA
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	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
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
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
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
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2