Compound ID	CDAMM00021
Common name	Hypoxanthine
IUPAC name	1,7-dihydropurin-6-one
Molecular formula	C₅H₄N₄O

Experimental data

Retention time	8.79
Adduct	[M+H]+
Actual mz	137.045
Theoretical mz	137.046
Error	4.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	9.3234

Identifiers and class information

Inchi key	FDGQSTZJBFJUBT-UHFFFAOYSA-N
Smiles	C1=NC2=C(N1)C(=O)NC=N2
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

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

Tinospora sinensis (Lour.) Merr.

Tribulus terrestris L.

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

External sources

HMDB ID	HMDB0000157
KNApSAcK ID	C00001502
FooDB ID	FDB003949
DrugBank ID
ChEBI ID	CHEBI:17368
Pubchem Compound ID	135398638
PlantCyc ID	HYPOXANTHINE
UNPD ID	UNPD77089
Coconut ID	CNP0229561
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	136.113
Computed dipole moment(dipole)	6.881
Total solvent accessible surface area (SASA)	298.746
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	174.842
Pie component of the SASA (PISA)	123.903
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	444.002
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.106648
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0236692
Globularity descriptor (glob)	0.94215
Predicted polarizability in cubic angstroms (QPpolrz)	12.798
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.05
Predicted octanol/gas partition coefficient (QPlogPoct)	11.082
Predicted water/gas partition coefficient (QPlogPw)	10.324
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.58
Predicted aqueous solubility (QPlogS)	-2.106
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.047
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.059
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	217.706
Predicted brain/blood partition coefficient (QPlogBB)	-0.75
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	95.206
Predicted skin permeability, log Kp (QPlogKp)	-4.305
PM3 calculated ionization potential (IP(ev))	9.116
PM3 calculated electron affinity (EA(eV))	0.556
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.773
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.394
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)	84.735
Number of nitrogen and oxygen atoms (#NandO)	5
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
Q9Y2T3	GDA	Guanine deaminase	T92460	SEA
P00491	PNP	Purine nucleoside phosphorylase	T78198	SEA
O75164	KDM4A	Lysine-specific demethylase 4A	T18904	SEA
P41229	KDM5C	Lysine-specific demethylase 5C	T85540	SEA
Q9UGL1	KDM5B	Lysine-specific demethylase 5B	T56871	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T78198	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P00491	PNP
T78198	DI0167	Gout	[ICD-11: FA25]	P00491	PNP
T78198	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00491	PNP
T78198	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P00491	PNP
T78198	DI0351	Psoriasis	[ICD-11: EA90]	P00491	PNP