Compound ID	CDAMM02326
Common name	Tiglic acid
IUPAC name	2-methylbut-2-enoic acid
Molecular formula	C₅H₈O₂

Experimental data

Retention time	9.58
Adduct	[2M+H]+
Actual mz	201.111
Theoretical mz	201.111
Error	0.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4953

Identifiers and class information

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

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0001470
KNApSAcK ID	C00001207
FooDB ID	FDB000774
DrugBank ID
ChEBI ID	CHEBI:36431
Pubchem Compound ID	6656
PlantCyc ID
UNPD ID	UNPD116730
Coconut ID	CNP0238363
LipidMAPS ID	LMFA01020029
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	100.117
Computed dipole moment(dipole)	6.105
Total solvent accessible surface area (SASA)	295.856
Hydrophobic component of SASA (FOSA)	172.701
Hydrophilic component of SASA (FISA)	105.394
Pie component of the SASA (PISA)	17.761
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	436.628
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0853545
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.00676
Globularity descriptor (glob)	0.94079
Predicted polarizability in cubic angstroms (QPpolrz)	10.847
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.485
Predicted octanol/gas partition coefficient (QPlogPoct)	6.481
Predicted water/gas partition coefficient (QPlogPw)	4.483
Predicted octanol/water partition coefficient (QPlogPo/w)	0.942
Predicted aqueous solubility (QPlogS)	-0.745
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.556
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.767
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	251.215
Predicted brain/blood partition coefficient (QPlogBB)	-0.291
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	141.354
Predicted skin permeability, log Kp (QPlogKp)	-3.303
PM3 calculated ionization potential (IP(ev))	10.36
PM3 calculated electron affinity (EA(eV))	0.136
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.745
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.415
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)	49.874
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
P27695	APEX1	DNA-(apurinic or apyrimidinic site) lyase	T13348	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13348	DI0365	Retinopathy	[ICD-11: 9B71]	P27695	APEX1
T13348	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P27695	APEX1