Compound ID	CDAMM02193
Common name	1-(3-Aminopropyl)-4-aminobutanal
IUPAC name	4-(3-aminopropylamino)butanal
Molecular formula	C₇H₁₆N₂O

Experimental data

Retention time	5.11
Adduct	[M+K]+
Actual mz	183.09
Theoretical mz	183.089
Error	2.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4865

Identifiers and class information

Inchi key	JNZUMEMWAPJNLC-UHFFFAOYSA-N
Smiles	O=CCCCNCCCN
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0012135
KNApSAcK ID
FooDB ID	FDB028797
DrugBank ID
ChEBI ID	CHEBI:51824
Pubchem Compound ID	19913541
PlantCyc ID	CPD-6121
UNPD ID
Coconut ID	CNP0100864
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	2
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	144.216
Computed dipole moment(dipole)	3.839
Total solvent accessible surface area (SASA)	417.351
Hydrophobic component of SASA (FOSA)	269.327
Hydrophilic component of SASA (FISA)	148.025
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	650.655
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0226453
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0186755
Globularity descriptor (glob)	0.870089
Predicted polarizability in cubic angstroms (QPpolrz)	14.748
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.781
Predicted octanol/gas partition coefficient (QPlogPoct)	11.052
Predicted water/gas partition coefficient (QPlogPw)	8.792
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.801
Predicted aqueous solubility (QPlogS)	1.31
Conformation-independent predicted aqueous solubility (CIQPlogS)	1.34
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.086
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	24.321
Predicted brain/blood partition coefficient (QPlogBB)	-0.425
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.903
Predicted skin permeability, log Kp (QPlogKp)	-7.605
PM3 calculated ionization potential (IP(ev))	9.477
PM3 calculated electron affinity (EA(eV))	-0.638
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.781
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.06
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)	79.45
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
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	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
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
Q6QHF9	PAOX	Polyamine oxidase	T88699	SEA
P42575	CASP2	Caspase-2	T09128	SEA
Q13224	GRIN2B	Glutamate [NMDA] receptor subunit epsilon 2	T76414	SEA
P40394	ADH7	Alcohol dehydrogenase class IV	T09770	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
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
T76414	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q13224	GRIN2B