Compound ID	CDAMM02195
Common name	Homoagmatine
IUPAC name	2-(5-aminopentyl)guanidine
Molecular formula	C₆H₁₆N₄

Experimental data

Retention time	5.11
Adduct	[M+Na]+
Actual mz	167.126
Theoretical mz	167.126
Error	1.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3277

Identifiers and class information

Inchi key	XJHFHPPZQVRVHD-UHFFFAOYSA-N
Smiles	N=C(N)NCCCCCN
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0031505
KNApSAcK ID
FooDB ID	FDB008096
DrugBank ID
ChEBI ID
Pubchem Compound ID	21298950
PlantCyc ID
UNPD ID	UNPD8998
Coconut ID	CNP0326805
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	1
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	144.219
Computed dipole moment(dipole)	6.246
Total solvent accessible surface area (SASA)	418.249
Hydrophobic component of SASA (FOSA)	208.53
Hydrophilic component of SASA (FISA)	209.719
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	630.034
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0619119
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0175696
Globularity descriptor (glob)	0.84978
Predicted polarizability in cubic angstroms (QPpolrz)	14.565
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.513
Predicted octanol/gas partition coefficient (QPlogPoct)	15.369
Predicted water/gas partition coefficient (QPlogPw)	12.351
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.054
Predicted aqueous solubility (QPlogS)	0.44
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.29
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.689
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	25.353
Predicted brain/blood partition coefficient (QPlogBB)	-1.396
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.308
Predicted skin permeability, log Kp (QPlogKp)	-8.838
PM3 calculated ionization potential (IP(ev))	8.078
PM3 calculated electron affinity (EA(eV))	-1.261
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	32.945
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)	98.285
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P00734	F2	Thrombin	T94033	SwissTargetPrediction
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
Q05586	GRIN1	Glutamate NMDA receptor; GRIN1/GRIN2B	T62276	SEA
Q12879	GRIN2A	Glutamate NMDA receptor; GRIN1/GRIN2A	T22285	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q6QHF9	PAOX	Polyamine oxidase	T88699	SEA
P15086	CPB1	Carboxypeptidase B	T36725	SEA
P61964	WDR5	WD repeat-containing protein 5	T77393	SEA
Q13224	GRIN2B	Glutamate [NMDA] receptor subunit epsilon 2	T76414	SEA
Q04756	HGFAC	Hepatocyte growth factor activator	T38584	SEA
P09958	FUR	HUMAN dibasic-processing enzyme	T98945	SEA
Q9Y4G9	PCSK6	Proprotein convertase subtilisin/kexin type 6	T86503	SEA
P78325	ADAM8	Cell surface antigen MS2	T95761	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T94033	DI0052	Bleeding disorder	[ICD-11: GA20-GA21]	P00734	F2
T94033	DI0091	Coagulation defect	[ICD-11: 3B10]	P00734	F2
T94033	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P00734	F2
T94033	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P00734	F2
T94033	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P00734	F2
T94033	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P00734	F2
T94033	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P00734	F2
T94033	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P00734	F2
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T62276	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q05586	GRIN1
T62276	DI0182	HIV-infected patients with tuberculosis	[ICD-11: 1B10-1B14]	Q05586	GRIN1
T22285	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q12879	GRIN2A
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T76414	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q13224	GRIN2B
T98945	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P09958	FUR