Compound ID	CDAMM00046
Common name	Guanidinosuccinic acid
IUPAC name	(2S)-2-(diaminomethylideneamino)butanedioic acid
Molecular formula	C₅H₉N₃O₄

Experimental data

Retention time	14.27
Adduct	[M+H]+
Actual mz	176.067
Theoretical mz	176.067
Error	2.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4896

Identifiers and class information

Inchi key	VVHOUVWJCQOYGG-REOHCLBHSA-N
Smiles	C(C(C(=O)O)N=C(N)N)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0003157
KNApSAcK ID
FooDB ID	FDB005418
DrugBank ID
ChEBI ID	CHEBI:17072
Pubchem Compound ID	439918
PlantCyc ID
UNPD ID
Coconut ID	CNP0170422
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)	1
Number of carboxylic acid groups (#acid)	2
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)	175.144
Computed dipole moment(dipole)	11.559
Total solvent accessible surface area (SASA)	365.831
Hydrophobic component of SASA (FOSA)	48.918
Hydrophilic component of SASA (FISA)	316.913
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	564.249
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.236779
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0401741
Globularity descriptor (glob)	0.902676
Predicted polarizability in cubic angstroms (QPpolrz)	13.217
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.999
Predicted octanol/gas partition coefficient (QPlogPoct)	19.632
Predicted water/gas partition coefficient (QPlogPw)	16.35
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.125
Predicted aqueous solubility (QPlogS)	-0.8
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.832
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.508
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.628
Predicted brain/blood partition coefficient (QPlogBB)	-2.331
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.277
Predicted skin permeability, log Kp (QPlogKp)	-8.943
PM3 calculated ionization potential (IP(ev))	8.995
PM3 calculated electron affinity (EA(eV))	-0.641
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.25
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	3.781
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)	165.219
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
P15086	CPB1	Carboxypeptidase B	T36725	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names