Compound ID	CDAMM00139
Common name	2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
IUPAC name	2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
Molecular formula	C₁₅H₁₇N₇O₃

Experimental data

Retention time	54.26
Adduct	[M+H]+
Actual mz	344.147
Theoretical mz	344.147
Error	2.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2191

Identifiers and class information

Inchi key	IVDRGTJSKUSWEE-UHFFFAOYSA-N
Smiles	CC1=CC(=NC(=N1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)C
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	787318
PlantCyc ID
UNPD ID
Coconut ID	CNP0370968
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	343.344
Computed dipole moment(dipole)	4.776
Total solvent accessible surface area (SASA)	628.964
Hydrophobic component of SASA (FOSA)	379.2
Hydrophilic component of SASA (FISA)	148.48
Pie component of the SASA (PISA)	101.284
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1086.61
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0209883
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0151042
Globularity descriptor (glob)	0.812683
Predicted polarizability in cubic angstroms (QPpolrz)	36.373
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.268
Predicted octanol/gas partition coefficient (QPlogPoct)	18.616
Predicted water/gas partition coefficient (QPlogPw)	13.092
Predicted octanol/water partition coefficient (QPlogPo/w)	1.631
Predicted aqueous solubility (QPlogS)	-3.994
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.33
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.046
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	387.134
Predicted brain/blood partition coefficient (QPlogBB)	-1.116
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	177.369
Predicted skin permeability, log Kp (QPlogKp)	-3.611
PM3 calculated ionization potential (IP(ev))	9.192
PM3 calculated electron affinity (EA(eV))	0.768
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.426
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.814
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)	128.416
Number of nitrogen and oxygen atoms (#NandO)	10
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
P29274	ADORA2A	Adenosine A2a receptor	T77365	SEA
P21397	MAOA	Monoamine oxidase A	T83875	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P34969	HTR7	Serotonin 7 (5-HT7) receptor	T79062	SEA
P29275	ADORA2B	Adenosine A2b receptor	T86679	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
Q9Y6Q9	NCOA3	Nuclear receptor coactivator 3	T26774	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T83875	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P21397	MAOA
T83875	DI0331	Parkinsonism	[ICD-11: 8A00]	P21397	MAOA
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T79062	DI0025	Alzheimer disease	[ICD-11: 8A20]	P34969	HTR7
T79062	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34969	HTR7
T79062	DI0051	Bipolar disorder	[ICD-11: 6A60]	P34969	HTR7
T79062	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P34969	HTR7
T79062	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P34969	HTR7
T79062	DI0331	Parkinsonism	[ICD-11: 8A00]	P34969	HTR7
T79062	DI0370	Schizophrenia	[ICD-11: 6A20]	P34969	HTR7
T86679	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P29275	ADORA2B
T86679	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P29275	ADORA2B
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1