Compound ID	CDAMM00720
Common name	L-Alanine
IUPAC name	2-aminopropanoic acid
Molecular formula	C₃H₇NO₂

Experimental data

Retention time	9.36
Adduct	[M+Na]+
Actual mz	112.038
Theoretical mz	112.037
Error	13.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8378

Identifiers and class information

Inchi key	QNAYBMKLOCPYGJ-RUOZJJLTNA-N
Smiles	O=C(O)C(N)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0000161
KNApSAcK ID	C00001332
FooDB ID	FDB000556
DrugBank ID	DB00160
ChEBI ID	CHEBI:15570
Pubchem Compound ID	602
PlantCyc ID	L-ALPHA-ALANINE
UNPD ID	UNPD179230
Coconut ID	CNP0313085
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	89.094
Computed dipole moment(dipole)	7.086
Total solvent accessible surface area (SASA)	262.637
Hydrophobic component of SASA (FOSA)	106.387
Hydrophilic component of SASA (FISA)	156.25
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	371.891
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.135027
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0197845
Globularity descriptor (glob)	0.952254
Predicted polarizability in cubic angstroms (QPpolrz)	7.445
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.558
Predicted octanol/gas partition coefficient (QPlogPoct)	9.634
Predicted water/gas partition coefficient (QPlogPw)	8.322
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.959
Predicted aqueous solubility (QPlogS)	0.266
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.662
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.223
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	20.638
Predicted brain/blood partition coefficient (QPlogBB)	-0.307
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.496
Predicted skin permeability, log Kp (QPlogKp)	-6.27
PM3 calculated ionization potential (IP(ev))	10.493
PM3 calculated electron affinity (EA(eV))	-1.103
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.047
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.148
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)	75.239
Number of nitrogen and oxygen atoms (#NandO)	3
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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	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
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1