Compound ID	CDAMM00062
Common name	2-[(2-amino-9H-purin-6-yl)amino]acetic acid
IUPAC name	2-[(2-amino-7H-purin-6-yl)amino]acetic acid
Molecular formula	C₇H₈N₆O₂

Experimental data

Retention time	36.1
Adduct	[M+H]+
Actual mz	209.078
Theoretical mz	209.078
Error	0.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3056

Identifiers and class information

Inchi key	VXUGGBKXRNSOPC-UHFFFAOYSA-N
Smiles	C1=NC2=C(N1)C(=NC(=N2)N)NCC(=O)O
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	71826867
PlantCyc ID
UNPD ID
Coconut ID	CNP0294661
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	208.179
Computed dipole moment(dipole)	5.653
Total solvent accessible surface area (SASA)	409.455
Hydrophobic component of SASA (FOSA)	38.191
Hydrophilic component of SASA (FISA)	281.463
Pie component of the SASA (PISA)	89.801
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	641.519
Number of hydrogen bond donors (donorHB)	4.25
Number of hydrogen bond acceptors (accptHB)	5.75
Free energy of solvation of dipole (dip^2/V)	0.0498187
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0289505
Globularity descriptor (glob)	0.878547
Predicted polarizability in cubic angstroms (QPpolrz)	17.809
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.608
Predicted octanol/gas partition coefficient (QPlogPoct)	15.95
Predicted water/gas partition coefficient (QPlogPw)	14.236
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.637
Predicted aqueous solubility (QPlogS)	-1.502
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.888
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.118
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.375
Predicted brain/blood partition coefficient (QPlogBB)	-2.109
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.216
Predicted skin permeability, log Kp (QPlogKp)	-6.006
PM3 calculated ionization potential (IP(ev))	8.385
PM3 calculated electron affinity (EA(eV))	0.48
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.918
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.286
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)	142.011
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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