Compound ID	CDAMM00015
Common name	Pipecolic acid
IUPAC name	piperidine-2-carboxylic acid
Molecular formula	C₆H₁₁NO₂

Experimental data

Retention time	13.07
Adduct	[M+H]+
Actual mz	130.087
Theoretical mz	130.086
Error	2.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.337

Identifiers and class information

Inchi key	HXEACLLIILLPRG-UHFFFAOYNA-N
Smiles	C1CCNC(C1)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Tribulus terrestris L.

Baliospermum solanifolium (Burm.) Suresh

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Phyllanthus urinaria L.

Curcuma oligantha Trimen

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0000070
KNApSAcK ID	C00000210
FooDB ID	FDB000545
DrugBank ID
ChEBI ID	CHEBI:17964
Pubchem Compound ID	849
PlantCyc ID	L-PIPECOLATE
UNPD ID	UNPD182639
Coconut ID	CNP0148927
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	129.158
Computed dipole moment(dipole)	6.537
Total solvent accessible surface area (SASA)	327.383
Hydrophobic component of SASA (FOSA)	207.397
Hydrophilic component of SASA (FISA)	119.986
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	502.177
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0850932
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0151192
Globularity descriptor (glob)	0.933285
Predicted polarizability in cubic angstroms (QPpolrz)	13.301
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.34
Predicted octanol/gas partition coefficient (QPlogPoct)	9.629
Predicted water/gas partition coefficient (QPlogPw)	7.479
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.778
Predicted aqueous solubility (QPlogS)	-0.579
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.292
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.53
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	45.559
Predicted brain/blood partition coefficient (QPlogBB)	-0.017
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.703
Predicted skin permeability, log Kp (QPlogKp)	-5.697
PM3 calculated ionization potential (IP(ev))	10.109
PM3 calculated electron affinity (EA(eV))	-1.144
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.778
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	46.22
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)	63.37
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P08473	MME	Neprilysin	T05409	SEA
Q9NY46	SCN3A	Sodium channel protein type III alpha subunit	T76937	SEA
P27708	CAD	Aspartate carbamoyltransferase	T24548	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T76937	DI0030	Angina pectoris	[ICD-11: BA40]	Q9NY46	SCN3A