Compound ID	CDAMM00042
Common name	L-2,3-Dihydrodipicolinate
IUPAC name	(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid
Molecular formula	C₇H₇NO₄

Experimental data

Retention time	11.25
Adduct	[M+H]+
Actual mz	170.045
Theoretical mz	170.045
Error	2.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1137

Identifiers and class information

Inchi key	UWOCFOFVIBZJGH-UHFFFAOYNA-N
Smiles	C1C=CC(=NC1C(=O)O)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.

External sources

HMDB ID	HMDB0012247
KNApSAcK ID	C00007500
FooDB ID	FDB028889
DrugBank ID
ChEBI ID	CHEBI:18042
Pubchem Compound ID	439982
PlantCyc ID	2-3-DIHYDRODIPICOLIN
UNPD ID
Coconut ID	CNP0359233
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	169.137
Computed dipole moment(dipole)	6.826
Total solvent accessible surface area (SASA)	359.69
Hydrophobic component of SASA (FOSA)	63.423
Hydrophilic component of SASA (FISA)	218.154
Pie component of the SASA (PISA)	78.114
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	557.614
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0835605
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0196588
Globularity descriptor (glob)	0.910875
Predicted polarizability in cubic angstroms (QPpolrz)	15.623
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.953
Predicted octanol/gas partition coefficient (QPlogPoct)	11.771
Predicted water/gas partition coefficient (QPlogPw)	10.013
Predicted octanol/water partition coefficient (QPlogPo/w)	0.383
Predicted aqueous solubility (QPlogS)	-1.252
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.19
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.268
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.424
Predicted brain/blood partition coefficient (QPlogBB)	-1.31
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.847
Predicted skin permeability, log Kp (QPlogKp)	-5.073
PM3 calculated ionization potential (IP(ev))	10.461
PM3 calculated electron affinity (EA(eV))	1.492
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.025
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.333
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)	109.804
Number of nitrogen and oxygen atoms (#NandO)	5
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names