Compound ID	CDAMM02081
Common name	Dyphylline
IUPAC name	7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Molecular formula	C₁₀H₁₄N₄O₄

Experimental data

Retention time	9.31
Adduct	[M+H]+
Actual mz	255.109
Theoretical mz	255.109
Error	0.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2052

Identifiers and class information

Inchi key	KSCFJBIXMNOVSH-UHFFFAOYSA-N
Smiles	O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1C)C
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0014789
KNApSAcK ID	C00030143
FooDB ID
DrugBank ID	DB00651
ChEBI ID	CHEBI:4728
Pubchem Compound ID	3182
PlantCyc ID
UNPD ID
Coconut ID	CNP0334439
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	254.245
Computed dipole moment(dipole)	5.662
Total solvent accessible surface area (SASA)	471.958
Hydrophobic component of SASA (FOSA)	234.985
Hydrophilic component of SASA (FISA)	192.307
Pie component of the SASA (PISA)	44.667
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	797.174
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.4
Free energy of solvation of dipole (dip^2/V)	0.0402098
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0251704
Globularity descriptor (glob)	0.880975
Predicted polarizability in cubic angstroms (QPpolrz)	22.965
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.787
Predicted octanol/gas partition coefficient (QPlogPoct)	15.259
Predicted water/gas partition coefficient (QPlogPw)	12.567
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.357
Predicted aqueous solubility (QPlogS)	-1.661
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.85
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.671
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	148.68
Predicted brain/blood partition coefficient (QPlogBB)	-1.39
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	63.045
Predicted skin permeability, log Kp (QPlogKp)	-4.426
PM3 calculated ionization potential (IP(ev))	9.041
PM3 calculated electron affinity (EA(eV))	0.569
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.805
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.735
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)	116.475
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)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
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
P53985	SLC16A1	Monocarboxylate transporter 1 (by homology)	T95842	SEA
Q02750	MAP2K1	Dual specificity mitogen-activated protein kinase kinase 1	T99057	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
Q15109	AGER	Advanced glycosylation end product receptor	T07400	SEA
Q9Y6Q9	NCOA3	Nuclear receptor coactivator 3	T26774	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T99057	DI0262	Metastatic tumour	[ICD-11: 2D50-2E2Z]	Q02750	MAP2K1
T99057	DI0336	Phakomatoses/hamartoneoplastic syndrome	[ICD-11: LD2D]	Q02750	MAP2K1
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
T07400	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15109	AGER
T07400	DI0083	Chronic kidney disease	[ICD-11: GB61]	Q15109	AGER
T07400	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	Q15109	AGER
T07400	DI0196	Hypotension	[ICD-11: BA20-BA21]	Q15109	AGER