Compound ID	CDAMM00969
Common name	Tetrahydrodipicolinate
IUPAC name	2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid
Molecular formula	C₇H₉NO₄

Experimental data

Retention time	0.4
Adduct	[M+Na]+
Actual mz	194.043
Theoretical mz	194.042
Error	3
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8024

Identifiers and class information

Inchi key	CXMBCXQHOXUCEO-UHFFFAOYNA-N
Smiles	O=C(O)C1=NC(C(=O)O)CCC1
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0012289
KNApSAcK ID	C00007502
FooDB ID	FDB028918
DrugBank ID
ChEBI ID	CHEBI:16845
Pubchem Compound ID	632
PlantCyc ID	DELTA1-PIPERIDEINE-2
UNPD ID
Coconut ID	CNP0085022
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)	2
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)	-2
Molecular weight (mol_MW)	171.152
Computed dipole moment(dipole)	1.917
Total solvent accessible surface area (SASA)	355.281
Hydrophobic component of SASA (FOSA)	107.693
Hydrophilic component of SASA (FISA)	212.567
Pie component of the SASA (PISA)	35.021
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	560.417
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0065564
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0243758
Globularity descriptor (glob)	0.925269
Predicted polarizability in cubic angstroms (QPpolrz)	15.324
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.014
Predicted octanol/gas partition coefficient (QPlogPoct)	11.995
Predicted water/gas partition coefficient (QPlogPw)	11.136
Predicted octanol/water partition coefficient (QPlogPo/w)	0.299
Predicted aqueous solubility (QPlogS)	-1.238
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.177
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.707
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.128
Predicted brain/blood partition coefficient (QPlogBB)	-1.212
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.248
Predicted skin permeability, log Kp (QPlogKp)	-5.122
PM3 calculated ionization potential (IP(ev))	9.121
PM3 calculated electron affinity (EA(eV))	0.128
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.997
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.788
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)	111.172
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P04181	OAT	Ornithine aminotransferase, mitochondrial	T62073	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SwissTargetPrediction

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