Compound ID	CDAMM02120
Common name	N-Acetylputrescine
IUPAC name	N-(4-aminobutyl)acetamide
Molecular formula	C₆H₁₄N₂O

Experimental data

Retention time	0.54
Adduct	[M+H]+
Actual mz	131.117
Theoretical mz	131.118
Error	6.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4068

Identifiers and class information

Inchi key	KLZGKIDSEJWEDW-UHFFFAOYSA-N
Smiles	O=C(NCCCCN)C
Superclass	Organic acids and derivatives
Class	Carboximidic acids and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0002064
KNApSAcK ID
FooDB ID	FDB022827
DrugBank ID
ChEBI ID	CHEBI:17768
Pubchem Compound ID	122356
PlantCyc ID	CPD-569
UNPD ID
Coconut ID	CNP0279373
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	130.189
Computed dipole moment(dipole)	5.312
Total solvent accessible surface area (SASA)	367.039
Hydrophobic component of SASA (FOSA)	253.824
Hydrophilic component of SASA (FISA)	113.214
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	568.808
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0496013
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0165165
Globularity descriptor (glob)	0.904545
Predicted polarizability in cubic angstroms (QPpolrz)	13.399
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.95
Predicted octanol/gas partition coefficient (QPlogPoct)	10.41
Predicted water/gas partition coefficient (QPlogPw)	10.275
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.802
Predicted aqueous solubility (QPlogS)	1.216
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.95
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.428
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	121.996
Predicted brain/blood partition coefficient (QPlogBB)	-0.262
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	100.543
Predicted skin permeability, log Kp (QPlogKp)	-5.189
PM3 calculated ionization potential (IP(ev))	9.426
PM3 calculated electron affinity (EA(eV))	-1.3
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.039
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.593
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	29.252
Van der Waals surface area (PSA)	66.064
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
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
Q9NTG7	SIRT3	NAD-dependent deacetylase sirtuin 3	T91959	SEA
Q8IXJ6	SIRT2	NAD-dependent deacetylase sirtuin 2	T83904	SEA
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q6QHF9	PAOX	Polyamine oxidase	T88699	SEA
P48039	MTNR1A	Melatonin receptor 1A	T97613	SEA
P49286	MTNR1B	Melatonin receptor 1B	T48268	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
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
Q16348	PEPT2	Solute carrier family 15 member 2	T52067	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	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
T83904	DI0365	Retinopathy	[ICD-11: 9B71]	Q8IXJ6	SIRT2
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
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T97613	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P48039	MTNR1A
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B
T76414	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q13224	GRIN2B
T98945	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P09958	FUR