Compound ID	CDAMM01407
Common name	L-Theanine
IUPAC name	2-amino-5-(ethylamino)-5-oxopentanoic acid
Molecular formula	C₇H₁₄N₂O₃

Experimental data

Retention time	15.55
Adduct	[M+H]+
Actual mz	175.108
Theoretical mz	175.107
Error	5.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3646

Identifiers and class information

Inchi key	DATAGRPVKZEWHA-UHFFFAOYNA-N
Smiles	O=C(O)C(N)CCC(O)=NCC
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

Clitoria ternatea L.

External sources

HMDB ID	HMDB0034365
KNApSAcK ID	C00030691
FooDB ID	FDB012738
DrugBank ID
ChEBI ID	CHEBI:17394
Pubchem Compound ID	228398
PlantCyc ID	CPD-9384
UNPD ID	UNPD3549
Coconut ID	CNP0109625
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	174.199
Computed dipole moment(dipole)	2.765
Total solvent accessible surface area (SASA)	418.794
Hydrophobic component of SASA (FOSA)	220.893
Hydrophilic component of SASA (FISA)	197.901
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	657.595
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0116273
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0262659
Globularity descriptor (glob)	0.873247
Predicted polarizability in cubic angstroms (QPpolrz)	16.31
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.46
Predicted octanol/gas partition coefficient (QPlogPoct)	13.764
Predicted water/gas partition coefficient (QPlogPw)	13.87
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.008
Predicted aqueous solubility (QPlogS)	0.064
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.742
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.127
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.263
Predicted brain/blood partition coefficient (QPlogBB)	-1.13
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.927
Predicted skin permeability, log Kp (QPlogKp)	-6.653
PM3 calculated ionization potential (IP(ev))	9.764
PM3 calculated electron affinity (EA(eV))	-0.988
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.282
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	22.24
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	24.929
Van der Waals surface area (PSA)	112.256
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
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
P09960	LTA4H	Leukotriene A4 hydrolase	T03691	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	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
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
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P09211	GSTP1	Glutathione S-transferase Pi	T21669	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
P09210	GSTA2	Glutathione S-transferase A2	T53510	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16117	DI0173	Headache	[ICD-11: 8A80-8A84]	P29475	NOS1
T16117	DI0264	Migraine	[ICD-11: 8A80]	P29475	NOS1
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T06046	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P29474	NOS3
T03691	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P09960	LTA4H
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
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T21669	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P09211	GSTP1
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3