Compound ID	CDAMM02359
Common name	L-Lathyrine
IUPAC name	2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
Molecular formula	C₇H₁₀N₄O₂

Experimental data

Retention time	6.79
Adduct	[M+H]+
Actual mz	183.088
Theoretical mz	183.087
Error	5.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.943

Identifiers and class information

Inchi key	LIRGSTWGMWYHBN-MLHKIVSYNA-N
Smiles	O=C(O)C(N)CC1=NC(=NC=C1)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00001376
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:6259
Pubchem Compound ID	249894
PlantCyc ID	LATHYRINE
UNPD ID	UNPD12197
Coconut ID	CNP0237059
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	182.182
Computed dipole moment(dipole)	6.679
Total solvent accessible surface area (SASA)	385.182
Hydrophobic component of SASA (FOSA)	52.334
Hydrophilic component of SASA (FISA)	242.393
Pie component of the SASA (PISA)	90.456
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	610.577
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0730566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0319287
Globularity descriptor (glob)	0.903633
Predicted polarizability in cubic angstroms (QPpolrz)	15.935
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.395
Predicted octanol/gas partition coefficient (QPlogPoct)	16.395
Predicted water/gas partition coefficient (QPlogPw)	14.548
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.94
Predicted aqueous solubility (QPlogS)	-0.451
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.329
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.441
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.146
Predicted brain/blood partition coefficient (QPlogBB)	-1.318
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.374
Predicted skin permeability, log Kp (QPlogKp)	-7.251
PM3 calculated ionization potential (IP(ev))	8.764
PM3 calculated electron affinity (EA(eV))	0.213
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.993
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	18.639
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)	123.894
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P43005	SLC1A1	Excitatory amino acid transporter 3	T31721	SEA
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
P42262	GRIA2	Glutamate receptor ionotropic, AMPA 2	T42392	SEA
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P52732	KIF11	Kinesin-like protein 1	T28484	SEA
O00311	CDC7	CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	T81358	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
P12004	PCNA	Proliferating cell nuclear antigen	T21782	SEA
Q9UBC3	DNMT3B	DNA (cytosine-5)-methyltransferase 3B	T65501	SEA
Q8IWU9	TPH2	Tryptophan hydroxylase	T51593	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA
Q6ZQN7	SLCO4C1	Organic anion transporter M1	T36053	SEA
Q8IWU9	TPH2	Tryptophan hydroxylase	T51593	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T42392	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42262	GRIA2
T62390	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	P07101	TH
T62390	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P07101	TH
T99912	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q16719	KYNU
T99912	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q16719	KYNU
T28484	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P52732	KIF11
T28484	DI0172	Head and neck cancer	[ICD-11: 2D42]	P52732	KIF11
T28484	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P52732	KIF11
T28484	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P52732	KIF11
T28484	DI0274	Multiple myeloma	[ICD-11: 2A83]	P52732	KIF11
T28484	DI0321	Ovarian cancer	[ICD-11: 2C73]	P52732	KIF11
T28484	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P52732	KIF11
T28484	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P52732	KIF11
T81358	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	O00311	CDC7
T81358	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O00311	CDC7
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T21782	DI0308	Obesity	[ICD-11: 5B80-5B81]	P12004	PCNA
T65501	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UBC3	DNMT3B
T51593	DI0066	Carcinoid syndrome	[ICD-11: 5B10]	Q8IWU9	TPH2
T51593	DI0389	Small intestine developmental anomaly	[ICD-11: DA90]	Q8IWU9	TPH2
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3
T36053	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q6ZQN7	SLCO4C1
T36053	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q6ZQN7	SLCO4C1
T51593	DI0066	Carcinoid syndrome	[ICD-11: 5B10]	Q8IWU9	TPH2
T51593	DI0389	Small intestine developmental anomaly	[ICD-11: DA90]	Q8IWU9	TPH2