Compound ID	CDAMM01389
Common name	1,3,7-Trimethyluric acid
IUPAC name	1,3,7-trimethyl-9H-purine-2,6,8-trione
Molecular formula	C₈H₁₀N₄O₃

Experimental data

Retention time	8.22
Adduct	[M+Na]+
Actual mz	233.062
Theoretical mz	233.064
Error	7.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0203

Identifiers and class information

Inchi key	BYXCFUMGEBZDDI-UHFFFAOYSA-N
Smiles	O=C1NC2=C(C(=O)N(C(=O)N2C)C)N1C
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0002123
KNApSAcK ID
FooDB ID	FDB022854
DrugBank ID
ChEBI ID	CHEBI:691622
Pubchem Compound ID	79437
PlantCyc ID	CPD-12480
UNPD ID	UNPD195152
Coconut ID	CNP0137100
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)	-1
Molecular weight (mol_MW)	210.192
Computed dipole moment(dipole)	5.218
Total solvent accessible surface area (SASA)	409.473
Hydrophobic component of SASA (FOSA)	235.127
Hydrophilic component of SASA (FISA)	149.513
Pie component of the SASA (PISA)	24.833
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	666.434
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0408602
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0122108
Globularity descriptor (glob)	0.901109
Predicted polarizability in cubic angstroms (QPpolrz)	20.112
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.935
Predicted octanol/gas partition coefficient (QPlogPoct)	10.897
Predicted water/gas partition coefficient (QPlogPw)	8.059
Predicted octanol/water partition coefficient (QPlogPo/w)	0.344
Predicted aqueous solubility (QPlogS)	-1.914
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.135
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.251
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	378.503
Predicted brain/blood partition coefficient (QPlogBB)	-0.724
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	173.098
Predicted skin permeability, log Kp (QPlogKp)	-4.092
PM3 calculated ionization potential (IP(ev))	8.797
PM3 calculated electron affinity (EA(eV))	0.326
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.482
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.101
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)	95.374
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P29274	ADORA2A	Adenosine A2a receptor	T77365	SwissTargetPrediction
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction
P29275	ADORA2B	Adenosine A2b receptor	T86679	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
T77365	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P29274	ADORA2A
T77365	DI0331	Parkinsonism	[ICD-11: 8A00]	P29274	ADORA2A
T77365	DI0359	Radionuclide imaging	[ICD-11: N.A.]	P29274	ADORA2A
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3
T86679	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P29275	ADORA2B
T86679	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P29275	ADORA2B