Compound ID	CDAMM00297
Common name	(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate
IUPAC name	(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate
Molecular formula	C₆H₉NO₂

Experimental data

Retention time	16.18
Adduct	[M+H]+
Actual mz	128.07
Theoretical mz	128.071
Error	0.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6

Identifiers and class information

Inchi key	CSDPVAKVEWETFG-UHFFFAOYNA-N
Smiles	O=C(O)C1N=CCCC1
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Pedalium murex L.

Curcuma longa L.

External sources

HMDB ID	HMDB0012130
KNApSAcK ID
FooDB ID	FDB028794
DrugBank ID
ChEBI ID	CHEBI:16987
Pubchem Compound ID	45266761
PlantCyc ID	CPD-7682
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	127.143
Computed dipole moment(dipole)	8.579
Total solvent accessible surface area (SASA)	291.074
Hydrophobic component of SASA (FOSA)	130.058
Hydrophilic component of SASA (FISA)	141.402
Pie component of the SASA (PISA)	19.615
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	468.036
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.157249
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0120244
Globularity descriptor (glob)	1.00157
Predicted polarizability in cubic angstroms (QPpolrz)	12.122
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.85
Predicted octanol/gas partition coefficient (QPlogPoct)	8.996
Predicted water/gas partition coefficient (QPlogPw)	6.206
Predicted octanol/water partition coefficient (QPlogPo/w)	0.438
Predicted aqueous solubility (QPlogS)	-0.538
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.72
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.207
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	114.442
Predicted brain/blood partition coefficient (QPlogBB)	-0.437
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	60.427
Predicted skin permeability, log Kp (QPlogKp)	-3.96
PM3 calculated ionization potential (IP(ev))	10.195
PM3 calculated electron affinity (EA(eV))	-0.234
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.826
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.352
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)	79.255
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names