Compound ID	CDAMM00055
Common name	N6-(2-aminoethyl)-9H-purine-2,6-diamine
IUPAC name	6-N-(2-aminoethyl)-7H-purine-2,6-diamine
Molecular formula	C₇H₁₁N₇

Experimental data

Retention time	15.76
Adduct	[M+H]+
Actual mz	194.116
Theoretical mz	194.115
Error	4.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.6045

Identifiers and class information

Inchi key	SBXHVNKVDXBPCA-UHFFFAOYSA-N
Smiles	C1=NC2=C(N1)C(=NC(=N2)N)NCCN
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	20237873
PlantCyc ID
UNPD ID
Coconut ID	CNP0321690
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	193.211
Computed dipole moment(dipole)	2.532
Total solvent accessible surface area (SASA)	408.638
Hydrophobic component of SASA (FOSA)	94.724
Hydrophilic component of SASA (FISA)	224.488
Pie component of the SASA (PISA)	89.425
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	645.905
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0099246
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0329685
Globularity descriptor (glob)	0.884313
Predicted polarizability in cubic angstroms (QPpolrz)	17.339
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.697
Predicted octanol/gas partition coefficient (QPlogPoct)	17.344
Predicted water/gas partition coefficient (QPlogPw)	15.94
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.482
Predicted aqueous solubility (QPlogS)	0.066
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.591
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.557
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	18.364
Predicted brain/blood partition coefficient (QPlogBB)	-1.253
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.274
Predicted skin permeability, log Kp (QPlogKp)	-6.924
PM3 calculated ionization potential (IP(ev))	8.15
PM3 calculated electron affinity (EA(eV))	0.064
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.869
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	27.93
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)	117.092
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names