Compound ID	CDAMM00007
Common name	1-Pyrroline-5-carboxylic acid
IUPAC name	3,4-dihydro-2H-pyrrole-2-carboxylic acid
Molecular formula	C₅H₇NO₂

Experimental data

Retention time	7.02
Adduct	[M+H]+
Actual mz	114.055
Theoretical mz	114.055
Error	2.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5083

Identifiers and class information

Inchi key	DWAKNKKXGALPNW-UHFFFAOYNA-N
Smiles	C1CC(N=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.

Piper longum L.

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0001301
KNApSAcK ID	C00007606
FooDB ID	FDB022542
DrugBank ID
ChEBI ID	CHEBI:15893
Pubchem Compound ID	1196
PlantCyc ID	L-DELTA1-PYRROLINE_5
UNPD ID	UNPD44688
Coconut ID	CNP0252420
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	113.116
Computed dipole moment(dipole)	8.386
Total solvent accessible surface area (SASA)	289.673
Hydrophobic component of SASA (FOSA)	121.128
Hydrophilic component of SASA (FISA)	119.795
Pie component of the SASA (PISA)	48.75
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	434.954
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.161702
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0120826
Globularity descriptor (glob)	0.958413
Predicted polarizability in cubic angstroms (QPpolrz)	11.076
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.001
Predicted octanol/gas partition coefficient (QPlogPoct)	8.567
Predicted water/gas partition coefficient (QPlogPw)	6.254
Predicted octanol/water partition coefficient (QPlogPo/w)	0.408
Predicted aqueous solubility (QPlogS)	-0.517
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.51
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.63
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	183.434
Predicted brain/blood partition coefficient (QPlogBB)	-0.366
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	100.623
Predicted skin permeability, log Kp (QPlogKp)	-3.46
PM3 calculated ionization potential (IP(ev))	10.593
PM3 calculated electron affinity (EA(eV))	-0.079
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.92
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.846
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)	62.427
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names