Compound ID	CDAMM00026
Common name	4-Guanidinobutanoic acid
IUPAC name	4-(diaminomethylideneamino)butanoic acid
Molecular formula	C₅H₁₁N₃O₂

Experimental data

Retention time	7.13
Adduct	[M+H]+
Actual mz	146.092
Theoretical mz	146.092
Error	2.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9971

Identifiers and class information

Inchi key	TUHVEAJXIMEOSA-UHFFFAOYSA-N
Smiles	C(CC(=O)O)CN=C(N)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0003464
KNApSAcK ID
FooDB ID	FDB002246
DrugBank ID
ChEBI ID	CHEBI:15728
Pubchem Compound ID	500
PlantCyc ID	CPD-592
UNPD ID	UNPD163165
Coconut ID	CNP0333230
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)	1
Number of carboxylic acid groups (#acid)	1
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)	145.161
Computed dipole moment(dipole)	9.36
Total solvent accessible surface area (SASA)	368.516
Hydrophobic component of SASA (FOSA)	120.811
Hydrophilic component of SASA (FISA)	247.705
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	551.423
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.158881
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.024271
Globularity descriptor (glob)	0.882467
Predicted polarizability in cubic angstroms (QPpolrz)	12.703
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.946
Predicted octanol/gas partition coefficient (QPlogPoct)	15.466
Predicted water/gas partition coefficient (QPlogPw)	12.451
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.677
Predicted aqueous solubility (QPlogS)	-0.71
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.782
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.626
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.233
Predicted brain/blood partition coefficient (QPlogBB)	-1.858
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.916
Predicted skin permeability, log Kp (QPlogKp)	-7.667
PM3 calculated ionization potential (IP(ev))	8.363
PM3 calculated electron affinity (EA(eV))	-1.056
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.096
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	41.784
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)	120.634
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P08514	ITGA2B	Integrin alpha-IIb/beta-3	T50688	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P41229	KDM5C	Lysine-specific demethylase 5C	T85540	SEA
Q9Y2K7	KDM2A	Lysine-specific demethylase 2A	T71949	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q04756	HGFAC	Hepatocyte growth factor activator	T38584	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
P78329	CYP4F2	Cytochrome P450 4f	T82604	SEA
P17342	NPR3	Natriuretic peptide receptor	T92963	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
P16066	NPR1	Atrial natriuretic peptide receptor A	T71230	SEA
P78325	ADAM8	Cell surface antigen MS2	T95761	SEA
P05106	ITGB3	Integrin beta-3	T26457	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T38200	DI0207	Indeterminate colitis	[ICD-11: DD72]	P48066	SLC6A11
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T50688	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P08514	ITGA2B
T50688	DI0030	Angina pectoris	[ICD-11: BA40]	P08514	ITGA2B
T50688	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P08514	ITGA2B
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T92963	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P17342	NPR3
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2
T71230	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P16066	NPR1