Compound ID	CDAMM02109
Common name	3-[(3-Methylbutyl)nitrosoamino]-2-butanone
IUPAC name	N-(3-methylbutyl)-N-(3-oxobutan-2-yl)nitrous amide
Molecular formula	C₉H₁₈N₂O₂

Experimental data

Retention time	8.38
Adduct	[M+K]+
Actual mz	225.1
Theoretical mz	225.1
Error	2.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5498

Identifiers and class information

Inchi key	SJEKZTPKCBODER-UHFFFAOYNA-N
Smiles	O=NN(CCC(C)C)C(C(=O)C)C
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0033553
KNApSAcK ID
FooDB ID	FDB011619
DrugBank ID
ChEBI ID
Pubchem Compound ID	51227
PlantCyc ID
UNPD ID	UNPD125279
Coconut ID	CNP0186340
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	186.253
Computed dipole moment(dipole)	7.202
Total solvent accessible surface area (SASA)	448.577
Hydrophobic component of SASA (FOSA)	360.054
Hydrophilic component of SASA (FISA)	88.523
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	747.311
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0694091
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.887829
Predicted polarizability in cubic angstroms (QPpolrz)	19.901
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.83
Predicted octanol/gas partition coefficient (QPlogPoct)	9.77
Predicted water/gas partition coefficient (QPlogPw)	5.987
Predicted octanol/water partition coefficient (QPlogPo/w)	0.636
Predicted aqueous solubility (QPlogS)	-0.599
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.245
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.347
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1433.64
Predicted brain/blood partition coefficient (QPlogBB)	-0.547
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	730.201
Predicted skin permeability, log Kp (QPlogKp)	-2.575
PM3 calculated ionization potential (IP(ev))	9.893
PM3 calculated electron affinity (EA(eV))	-0.341
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.072
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.163
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)	61.027
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names