Compound ID	CDAMM00014
Common name	Pyroglutamic acid
IUPAC name	(2S)-5-oxopyrrolidine-2-carboxylic acid
Molecular formula	C₅H₇NO₃

Experimental data

Retention time	9.59
Adduct	[M+H]+
Actual mz	130.049
Theoretical mz	130.05
Error	5.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4297

Identifiers and class information

Inchi key	ODHCTXKNWHHXJC-VKHMYHEASA-N
Smiles	C1CC(=O)NC1C(=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.

Pedalium murex L.

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

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

External sources

HMDB ID	HMDB0000267
KNApSAcK ID	C00007403
FooDB ID	FDB006738
DrugBank ID	DB03088
ChEBI ID	CHEBI:16010
Pubchem Compound ID	7405
PlantCyc ID	5-OXOPROLINE
UNPD ID	UNPD125310
Coconut ID	CNP0206174
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	129.115
Computed dipole moment(dipole)	6.025
Total solvent accessible surface area (SASA)	300.518
Hydrophobic component of SASA (FOSA)	117.893
Hydrophilic component of SASA (FISA)	182.625
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	453.388
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)	0.0800735
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0139513
Globularity descriptor (glob)	0.949746
Predicted polarizability in cubic angstroms (QPpolrz)	11.348
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.259
Predicted octanol/gas partition coefficient (QPlogPoct)	8.26
Predicted water/gas partition coefficient (QPlogPw)	10.48
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.703
Predicted aqueous solubility (QPlogS)	0.883
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.079
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.837
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.592
Predicted brain/blood partition coefficient (QPlogBB)	-0.847
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.84
Predicted skin permeability, log Kp (QPlogKp)	-4.789
PM3 calculated ionization potential (IP(ev))	10.024
PM3 calculated electron affinity (EA(eV))	-0.388
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.22
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.954
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	47.183
Van der Waals surface area (PSA)	93.736
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P08473	MME	Neprilysin	T05409	SEA
Q96DB2	HDAC11	Histone deacetylase 11	T97903	SEA
Q969S8	HDAC10	Histone deacetylase 10	T94324	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
T94324	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q969S8	HDAC10