Compound ID	CDAMM02079
Common name	Theophylline
IUPAC name	1,3-dimethyl-7H-purine-2,6-dione
Molecular formula	C₇H₈N₄O₂

Experimental data

Retention time	0.44
Adduct	[M+H]+
Actual mz	181.072
Theoretical mz	181.072
Error	0.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9407

Identifiers and class information

Inchi key	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Smiles	O=C1C=2NC=NC2N(C(=O)N1C)C
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0001889
KNApSAcK ID	C00001510
FooDB ID	FDB000453
DrugBank ID	DB00277
ChEBI ID	CHEBI:28177
Pubchem Compound ID	2153
PlantCyc ID	CPD-12479
UNPD ID	UNPD35892
Coconut ID	CNP0334081
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	180.166
Computed dipole moment(dipole)	4.984
Total solvent accessible surface area (SASA)	369.372
Hydrophobic component of SASA (FOSA)	157.526
Hydrophilic component of SASA (FISA)	142.839
Pie component of the SASA (PISA)	69.007
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	585.071
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.042457
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0135365
Globularity descriptor (glob)	0.915882
Predicted polarizability in cubic angstroms (QPpolrz)	17.92
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.477
Predicted octanol/gas partition coefficient (QPlogPoct)	10.247
Predicted water/gas partition coefficient (QPlogPw)	8.439
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.02
Predicted aqueous solubility (QPlogS)	-1.394
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.594
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.222
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	437.887
Predicted brain/blood partition coefficient (QPlogBB)	-0.572
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	202.631
Predicted skin permeability, log Kp (QPlogKp)	-3.909
PM3 calculated ionization potential (IP(ev))	9.087
PM3 calculated electron affinity (EA(eV))	0.535
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.619
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.105
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)	87.411
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)	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 and SEA
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction and SEA
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction
P21397	MAOA	Monoamine oxidase A	T83875	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P29275	ADORA2B	Adenosine A2b receptor	T86679	SwissTargetPrediction and SEA
Q9Y2T3	GDA	Guanine deaminase	T92460	SEA
P54750	PDE1A	Phosphodiesterase 1A	T81637	SEA
Q9Y6Q9	NCOA3	Nuclear receptor coactivator 3	T26774	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
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
T86679	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P29275	ADORA2B
T86679	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P29275	ADORA2B