Compound ID	CDAMM01362
Common name	L-Kynurenine
IUPAC name	2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Molecular formula	C₁₀H₁₂N₂O₃

Experimental data

Retention time	8.15
Adduct	[M+H]+
Actual mz	209.091
Theoretical mz	209.092
Error	4.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5837

Identifiers and class information

Inchi key	YGPSJZOEDVAXAB-QMMMGPOBSA-N
Smiles	O=C(O)C(N)CC(=O)C=1C=CC=CC1N
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0000684
KNApSAcK ID	C00007604
FooDB ID	FDB022181
DrugBank ID	DB02070
ChEBI ID	CHEBI:16946
Pubchem Compound ID	846
PlantCyc ID	CPD-14736
UNPD ID	UNPD140236
Coconut ID	CNP0410940
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	208.216
Computed dipole moment(dipole)	5.9
Total solvent accessible surface area (SASA)	422.894
Hydrophobic component of SASA (FOSA)	42.213
Hydrophilic component of SASA (FISA)	219.534
Pie component of the SASA (PISA)	161.148
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	692.31
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0502745
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0163828
Globularity descriptor (glob)	0.894953
Predicted polarizability in cubic angstroms (QPpolrz)	19.239
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.062
Predicted octanol/gas partition coefficient (QPlogPoct)	13.479
Predicted water/gas partition coefficient (QPlogPw)	10.336
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.525
Predicted aqueous solubility (QPlogS)	-1.038
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.149
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.919
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.183
Predicted brain/blood partition coefficient (QPlogBB)	-1.227
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.357
Predicted skin permeability, log Kp (QPlogKp)	-6.484
PM3 calculated ionization potential (IP(ev))	8.615
PM3 calculated electron affinity (EA(eV))	0.661
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.702
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	30.804
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)	122.436
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
P15144	ANPEP	Aminopeptidase N	T67272	SEA
P09960	LTA4H	Leukotriene A4 hydrolase	T03691	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
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
Q14832	GRM3	Metabotropic glutamate receptor 3	T02719	SEA
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SEA
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
P42262	GRIA2	Glutamate receptor ionotropic, AMPA 2	T42392	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
O15229	KMO	Kynurenine 3-monooxygenase	T50973	SEA
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
Q16719	KYNU	Kynureninase	T99912	SwissTargetPrediction and SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P52732	KIF11	Kinesin-like protein 1	T28484	SEA
Q9ULA0	DNPEP	Aspartyl aminopeptidase	T45287	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
Q9Y256	RCE1	Prenyl protein specific protease	T10756	SEA
Q03405	PLAUR	Urokinase plasminogen activator surface receptor	T74363	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA
O60235	TMPRSS11D	Transmembrane protease serine 11D	T00302	SEA
Q8IWU9	TPH2	Tryptophan hydroxylase	T51593	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
Q9BWQ3	ASCT2	Alanine/serine/cysteine transporter 2	T59493	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T03691	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P09960	LTA4H
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
T02719	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14832	GRM3
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
T45287	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q9ULA0	DNPEP
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T74363	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q03405	PLAUR
T74363	DI0404	Thrombocytosis	[ICD-11: 3B63]	Q03405	PLAUR
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