Compound ID	CDAMM00019
Common name	Adenine
IUPAC name	7H-purin-6-amine
Molecular formula	C₅H₅N₅

Experimental data

Retention time	6.57
Adduct	[M+H]+
Actual mz	136.061
Theoretical mz	136.062
Error	4.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.5363

Identifiers and class information

Inchi key	GFFGJBXGBJISGV-UHFFFAOYSA-N
Smiles	C1=NC2=NC=NC(=C2N1)N
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

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

Tinospora sinensis (Lour.) Merr.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID
KNApSAcK ID	C00001490
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	190
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	135.128
Computed dipole moment(dipole)	2.734
Total solvent accessible surface area (SASA)	303.153
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	170.481
Pie component of the SASA (PISA)	132.672
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	451.892
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.016546
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0228538
Globularity descriptor (glob)	0.93942
Predicted polarizability in cubic angstroms (QPpolrz)	12.556
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.366
Predicted octanol/gas partition coefficient (QPlogPoct)	10.63
Predicted water/gas partition coefficient (QPlogPw)	10.624
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.196
Predicted aqueous solubility (QPlogS)	-1.952
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.267
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.145
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	239.457
Predicted brain/blood partition coefficient (QPlogBB)	-0.785
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	105.528
Predicted skin permeability, log Kp (QPlogKp)	-4.098
PM3 calculated ionization potential (IP(ev))	8.538
PM3 calculated electron affinity (EA(eV))	0.286
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.746
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.38
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)	79.8
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
Q13126	MTAP	S-methyl-5-thioadenosine phosphorylase	T40787	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T40787	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q13126	MTAP