Compound ID	CDAMM02334
Common name	L-3-Cyanoalanine
IUPAC name	2-amino-3-cyanopropanoic acid
Molecular formula	C₄H₆N₂O₂

Experimental data

Retention time	0.56
Adduct	[M+H]+
Actual mz	115.051
Theoretical mz	115.05
Error	5.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4018

Identifiers and class information

Inchi key	BXRLWGXPSRYJDZ-YEQUQEJONA-N
Smiles	N#CCC(N)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0060245
KNApSAcK ID	C00001350
FooDB ID	FDB007482
DrugBank ID
ChEBI ID	CHEBI:16934
Pubchem Compound ID	13538
PlantCyc ID	CPD-603
UNPD ID	UNPD4378
Coconut ID	CNP0254991
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	114.104
Computed dipole moment(dipole)	10.661
Total solvent accessible surface area (SASA)	295.464
Hydrophobic component of SASA (FOSA)	68.901
Hydrophilic component of SASA (FISA)	214.337
Pie component of the SASA (PISA)	12.227
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	432.42
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.262854
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0263796
Globularity descriptor (glob)	0.935973
Predicted polarizability in cubic angstroms (QPpolrz)	8.7
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.561
Predicted octanol/gas partition coefficient (QPlogPoct)	12.845
Predicted water/gas partition coefficient (QPlogPw)	9.915
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.421
Predicted aqueous solubility (QPlogS)	-0.835
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.419
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.545
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.806
Predicted brain/blood partition coefficient (QPlogBB)	-0.91
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.665
Predicted skin permeability, log Kp (QPlogKp)	-7.105
PM3 calculated ionization potential (IP(ev))	10.876
PM3 calculated electron affinity (EA(eV))	-0.667
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.071
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	20.588
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)	99.951
Number of nitrogen and oxygen atoms (#NandO)	4
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
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
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	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
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
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
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3