Compound ID	CDAMM02339
Common name	Ethyl 2-methylbutyrate
IUPAC name	ethyl 2-methylbutanoate
Molecular formula	C₇H₁₄O₂

Experimental data

Retention time	9.21
Adduct	[2M+Na]+
Actual mz	283.189
Theoretical mz	283.187
Error	6.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5124

Identifiers and class information

Inchi key	HCRBXQFHJMCTLF-UHFFFAOYNA-N
Smiles	O=C(OCC)C(C)CC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0033745
KNApSAcK ID	C00030220
FooDB ID	FDB011877
DrugBank ID
ChEBI ID	CHEBI:88452
Pubchem Compound ID	24020
PlantCyc ID
UNPD ID	UNPD39443
Coconut ID	CNP0105613
LipidMAPS ID	LMFA07010506
NANPDB ID	NANPDB_1984

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	130.186
Computed dipole moment(dipole)	2.818
Total solvent accessible surface area (SASA)	390.018
Hydrophobic component of SASA (FOSA)	350.065
Hydrophilic component of SASA (FISA)	39.952
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	603.491
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0131612
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.885513
Predicted polarizability in cubic angstroms (QPpolrz)	16.071
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.953
Predicted octanol/gas partition coefficient (QPlogPoct)	5.339
Predicted water/gas partition coefficient (QPlogPw)	2.238
Predicted octanol/water partition coefficient (QPlogPo/w)	1.82
Predicted aqueous solubility (QPlogS)	-1.698
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.91
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.385
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4140.3
Predicted brain/blood partition coefficient (QPlogBB)	0.043
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2297.67
Predicted skin permeability, log Kp (QPlogKp)	-1.968
PM3 calculated ionization potential (IP(ev))	10.942
PM3 calculated electron affinity (EA(eV))	-1.045
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.292
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	33.351
Number of nitrogen and oxygen atoms (#NandO)	2
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
P50579	METAP2	Methionine aminopeptidase 2	T75596	SEA
Q9BYF1	ACE2	Angiotensin-converting enzyme 2	T27889	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q08752	PPID	Peptidyl-prolyl cis-trans isomerase D	T52447	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T75596	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P50579	METAP2
T27889	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q9BYF1	ACE2
T27889	DI0217	Intrathoracic organs injury	[ICD-11: NB32]	Q9BYF1	ACE2
T27889	DI0356	Pulmonary hypertension	[ICD-11: BB01]	Q9BYF1	ACE2