Compound ID	CDAMM00458
Common name	5-Hydroxyisourate
IUPAC name	5-hydroxy-3,7-dihydropurine-2,6,8-trione
Molecular formula	C₅H₄N₄O₄

Experimental data

Retention time	9.66
Adduct	[M+H]+
Actual mz	185.032
Theoretical mz	185.03
Error	7.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.0269

Identifiers and class information

Inchi key	LTQYPAVLAYVKTK-UHFFFAOYNA-N
Smiles	O=C1N=C2NC(=O)NC(=O)C2(O)N1
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Piper longum L.

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0030097
KNApSAcK ID	C00007531
FooDB ID	FDB001616
DrugBank ID
ChEBI ID	CHEBI:18072
Pubchem Compound ID	250388
PlantCyc ID	5-HYDROXYISOURATE
UNPD ID
Coconut ID	CNP0085562
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)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	184.111
Computed dipole moment(dipole)	6.561
Total solvent accessible surface area (SASA)	340.263
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	335.491
Pie component of the SASA (PISA)	4.772
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	523.697
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	8.25
Free energy of solvation of dipole (dip^2/V)	0.0822099
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0484919
Globularity descriptor (glob)	0.92343
Predicted polarizability in cubic angstroms (QPpolrz)	14.208
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.476
Predicted octanol/gas partition coefficient (QPlogPoct)	16.439
Predicted water/gas partition coefficient (QPlogPw)	16.616
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.155
Predicted aqueous solubility (QPlogS)	-1.424
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.006
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.986
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.652
Predicted brain/blood partition coefficient (QPlogBB)	-2.12
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.619
Predicted skin permeability, log Kp (QPlogKp)	-7.59
PM3 calculated ionization potential (IP(ev))	10.083
PM3 calculated electron affinity (EA(eV))	1.564
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.908
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	18.228
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)	168.496
Number of nitrogen and oxygen atoms (#NandO)	8
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
O35273	SMAD3	Mothers against decapentaplegic homolog 3	T35445	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T35445	DI0226	Kidney fibrosis	[ICD-11: GC01]	O35273	SMAD3