Compound ID	CDAMM00299
Common name	Vinylacetylglycine
IUPAC name	2-(but-3-enoylamino)acetic acid
Molecular formula	C₆H₉NO₃

Experimental data

Retention time	14.36
Adduct	[M+H]+
Actual mz	144.066
Theoretical mz	144.066
Error	0.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.55

Identifiers and class information

Inchi key	UKISAGFGRDHYFO-UHFFFAOYSA-N
Smiles	O=C(O)CNC(=O)CC=C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Pedalium murex L.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0000894
KNApSAcK ID
FooDB ID	FDB022303
DrugBank ID
ChEBI ID	CHEBI:74435
Pubchem Compound ID	53477718
PlantCyc ID
UNPD ID
Coconut ID
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)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	143.142
Computed dipole moment(dipole)	9.575
Total solvent accessible surface area (SASA)	364.167
Hydrophobic component of SASA (FOSA)	169.025
Hydrophilic component of SASA (FISA)	155.079
Pie component of the SASA (PISA)	40.063
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	555.683
Number of hydrogen bond donors (donorHB)	1.25
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.164971
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0115129
Globularity descriptor (glob)	0.897598
Predicted polarizability in cubic angstroms (QPpolrz)	13.899
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.917
Predicted octanol/gas partition coefficient (QPlogPoct)	10.049
Predicted water/gas partition coefficient (QPlogPw)	8.936
Predicted octanol/water partition coefficient (QPlogPo/w)	0.094
Predicted aqueous solubility (QPlogS)	-0.17
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.194
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.198
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	47.191
Predicted brain/blood partition coefficient (QPlogBB)	-0.961
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	43.756
Predicted skin permeability, log Kp (QPlogKp)	-3.852
PM3 calculated ionization potential (IP(ev))	10.322
PM3 calculated electron affinity (EA(eV))	-0.269
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.156
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.453
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	32.038
Van der Waals surface area (PSA)	89.194
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
Q9Y4C1	KDM3A	Lysine-specific demethylase 3A	T25362	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names