Compound ID	CDAMM02118
Common name	Ethyl tiglate
IUPAC name	ethyl 2-methylbut-2-enoate
Molecular formula	C₇H₁₂O₂

Experimental data

Retention time	7.5
Adduct	[2M+H]+
Actual mz	257.174
Theoretical mz	257.175
Error	4.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7165

Identifiers and class information

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

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0038962
KNApSAcK ID	C00001310
FooDB ID	FDB018448
DrugBank ID
ChEBI ID	CHEBI:4892
Pubchem Compound ID	108343
PlantCyc ID
UNPD ID	UNPD75885
Coconut ID	CNP0316393
LipidMAPS ID	LMFA07010884
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	128.171
Computed dipole moment(dipole)	3.484
Total solvent accessible surface area (SASA)	382.862
Hydrophobic component of SASA (FOSA)	310.977
Hydrophilic component of SASA (FISA)	54.152
Pie component of the SASA (PISA)	17.732
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	584.413
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0207649
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.882951
Predicted polarizability in cubic angstroms (QPpolrz)	16.119
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.945
Predicted octanol/gas partition coefficient (QPlogPoct)	5.587
Predicted water/gas partition coefficient (QPlogPw)	2.658
Predicted octanol/water partition coefficient (QPlogPo/w)	1.633
Predicted aqueous solubility (QPlogS)	-1.631
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.867
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.511
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3036.49
Predicted brain/blood partition coefficient (QPlogBB)	-0.02
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1643.38
Predicted skin permeability, log Kp (QPlogKp)	-2.263
PM3 calculated ionization potential (IP(ev))	10.1
PM3 calculated electron affinity (EA(eV))	0.081
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.305
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)	34.966
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names