Compound ID	CDAMM00992
Common name	7-Methyluric acid
IUPAC name	7-methyl-3,9-dihydropurine-2,6,8-trione
Molecular formula	C₆H₆N₄O₃

Experimental data

Retention time	0.29
Adduct	[M+H]+
Actual mz	183.049
Theoretical mz	183.051
Error	10.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8127

Identifiers and class information

Inchi key	YHNNPKUFPWLTOP-UHFFFAOYSA-N
Smiles	O=C1NC(=O)C2=C(N1)NC(=O)N2C
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0011107
KNApSAcK ID
FooDB ID	FDB027890
DrugBank ID
ChEBI ID	CHEBI:80470
Pubchem Compound ID	69160
PlantCyc ID
UNPD ID	UNPD98699
Coconut ID	CNP0196564
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
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)	182.138
Computed dipole moment(dipole)	8.251
Total solvent accessible surface area (SASA)	348.384
Hydrophobic component of SASA (FOSA)	77.276
Hydrophilic component of SASA (FISA)	244.938
Pie component of the SASA (PISA)	26.17
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	541.694
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.125675
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0273442
Globularity descriptor (glob)	0.92245
Predicted polarizability in cubic angstroms (QPpolrz)	15.132
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.948
Predicted octanol/gas partition coefficient (QPlogPoct)	14.004
Predicted water/gas partition coefficient (QPlogPw)	11.992
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.161
Predicted aqueous solubility (QPlogS)	-1.402
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.595
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.912
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	47.114
Predicted brain/blood partition coefficient (QPlogBB)	-1.416
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.205
Predicted skin permeability, log Kp (QPlogKp)	-5.846
PM3 calculated ionization potential (IP(ev))	8.447
PM3 calculated electron affinity (EA(eV))	0.438
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.691
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	50.095
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)	123.311
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)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P22303	ACHE	Acetylcholinesterase	T30082	SwissTargetPrediction
Q12809	KCNH2	HERG	T20251	SwissTargetPrediction
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction
Q9Y2T3	GDA	Guanine deaminase	T92460	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T20251	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q12809	KCNH2
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3