Compound ID	CDAMM02910
Common name	Senecioic acid
IUPAC name	3-methylbut-2-enoic acid
Molecular formula	C₅H₈O₂

Experimental data

Retention time	0.42
Adduct	[M+Na]+
Actual mz	123.041
Theoretical mz	123.041
Error	1.48
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4442

Identifiers and class information

Inchi key	YYPNJNDODFVZLE-UHFFFAOYSA-N
Smiles	O=C(O)C=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Clitoria ternatea L.

External sources

HMDB ID	HMDB0000509
KNApSAcK ID	C00010280
FooDB ID	FDB000736
DrugBank ID
ChEBI ID	CHEBI:37127
Pubchem Compound ID	10931
PlantCyc ID
UNPD ID	UNPD29371
Coconut ID	CNP0191929
LipidMAPS ID	LMFA01020097
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)	7.062
Total solvent accessible surface area (SASA)	298.284
Hydrophobic component of SASA (FOSA)	177.812
Hydrophilic component of SASA (FISA)	104.694
Pie component of the SASA (PISA)	15.778
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	438.918
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.113637
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.006705
Globularity descriptor (glob)	0.936391
Predicted polarizability in cubic angstroms (QPpolrz)	10.92
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.439
Predicted octanol/gas partition coefficient (QPlogPoct)	6.881
Predicted water/gas partition coefficient (QPlogPw)	4.47
Predicted octanol/water partition coefficient (QPlogPo/w)	0.955
Predicted aqueous solubility (QPlogS)	-0.781
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.556
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.829
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	255.083
Predicted brain/blood partition coefficient (QPlogBB)	-0.293
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	143.708
Predicted skin permeability, log Kp (QPlogKp)	-3.297
PM3 calculated ionization potential (IP(ev))	10.357
PM3 calculated electron affinity (EA(eV))	0.171
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.74
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.611
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)	50.169
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