Compound ID	CDAMM02070
Common name	N-Carbamoylputrescine
IUPAC name	4-aminobutylurea
Molecular formula	C₅H₁₃N₃O

Experimental data

Retention time	7.49
Adduct	[M+Na]+
Actual mz	154.095
Theoretical mz	154.095
Error	4.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4722

Identifiers and class information

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

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0033458
KNApSAcK ID	C00001404
FooDB ID	FDB011499
DrugBank ID
ChEBI ID	CHEBI:17902
Pubchem Compound ID	502
PlantCyc ID	CPD-597
UNPD ID	UNPD37625
Coconut ID	CNP0414848
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	-1
Molecular weight (mol_MW)	131.177
Computed dipole moment(dipole)	6.623
Total solvent accessible surface area (SASA)	345.612
Hydrophobic component of SASA (FOSA)	159.781
Hydrophilic component of SASA (FISA)	185.831
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	531.834
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0824717
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0194096
Globularity descriptor (glob)	0.91853
Predicted polarizability in cubic angstroms (QPpolrz)	11.919
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.652
Predicted octanol/gas partition coefficient (QPlogPoct)	13.368
Predicted water/gas partition coefficient (QPlogPw)	13.298
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.773
Predicted aqueous solubility (QPlogS)	1.938
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.997
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.202
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	24.114
Predicted brain/blood partition coefficient (QPlogBB)	-0.808
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.115
Predicted skin permeability, log Kp (QPlogKp)	-6.527
PM3 calculated ionization potential (IP(ev))	9.358
PM3 calculated electron affinity (EA(eV))	-1.021
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.257
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	41.301
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	31.194
Van der Waals surface area (PSA)	91.858
Number of nitrogen and oxygen atoms (#NandO)	4
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
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	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
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q6QHF9	PAOX	Polyamine oxidase	T88699	SEA
Q13224	GRIN2B	Glutamate [NMDA] receptor subunit epsilon 2	T76414	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
P78325	ADAM8	Cell surface antigen MS2	T95761	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
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
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T76414	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q13224	GRIN2B