Compound ID	CDAMM00009
Common name	L-Proline
IUPAC name	(2S)-pyrrolidine-2-carboxylic acid
Molecular formula	C₅H₉NO₂

Experimental data

Retention time	6.62
Adduct	[M+H]+
Actual mz	116.071
Theoretical mz	116.071
Error	3.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.4175

Identifiers and class information

Inchi key	ONIBWKKTOPOVIA-BYPYZUCNSA-N
Smiles	C1CC(NC1)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.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID	HMDB0000162
KNApSAcK ID	C00001388
FooDB ID	FDB000570
DrugBank ID	DB00172
ChEBI ID	CHEBI:16313
Pubchem Compound ID	145742
PlantCyc ID	PRO
UNPD ID	UNPD57841
Coconut ID	CNP0219104
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	115.132
Computed dipole moment(dipole)	5.975
Total solvent accessible surface area (SASA)	302.195
Hydrophobic component of SASA (FOSA)	177.772
Hydrophilic component of SASA (FISA)	124.424
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	451.777
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0790245
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0163793
Globularity descriptor (glob)	0.942237
Predicted polarizability in cubic angstroms (QPpolrz)	11.284
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.911
Predicted octanol/gas partition coefficient (QPlogPoct)	8.878
Predicted water/gas partition coefficient (QPlogPw)	7.449
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.082
Predicted aqueous solubility (QPlogS)	-0.228
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.47
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.385
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	41.351
Predicted brain/blood partition coefficient (QPlogBB)	-0.033
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.246
Predicted skin permeability, log Kp (QPlogKp)	-5.779
PM3 calculated ionization potential (IP(ev))	10.097
PM3 calculated electron affinity (EA(eV))	-0.917
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.869
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	43.689
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)	64.992
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
P12955	PEPD	Xaa-Pro dipeptidase	T94823	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	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
T76937	DI0030	Angina pectoris	[ICD-11: BA40]	Q9NY46	SCN3A