Compound ID	CDAMM00451
Common name	N,N-Dimethylglycine; LC-ESI-QTOF; MS2; CE
IUPAC name	2-(dimethylamino)acetic acid
Molecular formula	C₄H₉NO₂

Experimental data

Retention time	9.99
Adduct	[M+H]+
Actual mz	104.071
Theoretical mz	104.07
Error	10.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.6004

Identifiers and class information

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

Plant source

Piper longum L.

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	673
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
Number of non-conjugated amine groups (#amine)	1
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	103.121
Computed dipole moment(dipole)	6.834
Total solvent accessible surface area (SASA)	299.273
Hydrophobic component of SASA (FOSA)	191.095
Hydrophilic component of SASA (FISA)	108.178
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	444.38
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.105105
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0133657
Globularity descriptor (glob)	0.941023
Predicted polarizability in cubic angstroms (QPpolrz)	10.346
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.47
Predicted octanol/gas partition coefficient (QPlogPoct)	7.607
Predicted water/gas partition coefficient (QPlogPw)	6.138
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.095
Predicted aqueous solubility (QPlogS)	0.152
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.895
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.405
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	58.958
Predicted brain/blood partition coefficient (QPlogBB)	0.027
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	32.642
Predicted skin permeability, log Kp (QPlogKp)	-5.384
PM3 calculated ionization potential (IP(ev))	10.132
PM3 calculated electron affinity (EA(eV))	-1.22
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.013
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	46.369
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)	55.409
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q9H3R0	KDM4C	Lysine-specific demethylase 4C	T73863	SEA
O75164	KDM4A	Lysine-specific demethylase 4A	T18904	SEA
Q9Y2K7	KDM2A	Lysine-specific demethylase 2A	T71949	SEA
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2