Compound ID	CDAMM00455
Common name	(S)-Ureidoglycolic acid
IUPAC name	2-(carbamoylamino)-2-hydroxyacetic acid
Molecular formula	C₃H₆N₂O₄

Experimental data

Retention time	8.21
Adduct	[M+H]+
Actual mz	135.04
Theoretical mz	135.04
Error	0.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.4797

Identifiers and class information

Inchi key	NWZYYCVIOKVTII-SFOWXEAESA-N
Smiles	O=C(O)C(O)NC(=O)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Piper longum L.

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0001005
KNApSAcK ID	C00007465
FooDB ID	FDB022364
DrugBank ID
ChEBI ID	CHEBI:15412
Pubchem Compound ID	336
PlantCyc ID	CPD-1091
UNPD ID
Coconut ID	CNP0085588
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	134.091
Computed dipole moment(dipole)	7.247
Total solvent accessible surface area (SASA)	300.149
Hydrophobic component of SASA (FOSA)	25.201
Hydrophilic component of SASA (FISA)	274.948
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	436.33
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	3.95
Free energy of solvation of dipole (dip^2/V)	0.12036
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0237248
Globularity descriptor (glob)	0.926912
Predicted polarizability in cubic angstroms (QPpolrz)	9.382
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.896
Predicted octanol/gas partition coefficient (QPlogPoct)	11.496
Predicted water/gas partition coefficient (QPlogPw)	12.88
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.717
Predicted aqueous solubility (QPlogS)	0.739
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.081
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.467
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.271
Predicted brain/blood partition coefficient (QPlogBB)	-1.751
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.585
Predicted skin permeability, log Kp (QPlogKp)	-6.299
PM3 calculated ionization potential (IP(ev))	9.866
PM3 calculated electron affinity (EA(eV))	-0.482
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.354
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	26.103
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	34.863
Van der Waals surface area (PSA)	136.585
Number of nitrogen and oxygen atoms (#NandO)	6
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1