Compound ID	CDAMM00773
Common name	Canavanine
IUPAC name	2-amino-4-(diaminomethylideneamino)oxybutanoic acid
Molecular formula	C₅H₁₂N₄O₃

Experimental data

Retention time	0.44
Adduct	[M+K]+
Actual mz	215.057
Theoretical mz	215.054
Error	12.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0162

Identifiers and class information

Inchi key	FSBIGDSBMBYOPN-VKHMYHEASA-N
Smiles	O=C(O)C(N)CCONC(=N)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0002706
KNApSAcK ID	C00001347
FooDB ID	FDB000505
DrugBank ID	DB01833
ChEBI ID	CHEBI:609827
Pubchem Compound ID	275
PlantCyc ID	CANAVANINE
UNPD ID	UNPD20660
Coconut ID	CNP0175642
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	176.175
Computed dipole moment(dipole)	10.718
Total solvent accessible surface area (SASA)	386.297
Hydrophobic component of SASA (FOSA)	88.515
Hydrophilic component of SASA (FISA)	297.782
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	603.122
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	6.7
Free energy of solvation of dipole (dip^2/V)	0.190482
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0458884
Globularity descriptor (glob)	0.893678
Predicted polarizability in cubic angstroms (QPpolrz)	13.488
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.43
Predicted octanol/gas partition coefficient (QPlogPoct)	20.744
Predicted water/gas partition coefficient (QPlogPw)	17.982
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.043
Predicted aqueous solubility (QPlogS)	-0.111
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.315
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.171
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.939
Predicted brain/blood partition coefficient (QPlogBB)	-1.946
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.372
Predicted skin permeability, log Kp (QPlogKp)	-8.398
PM3 calculated ionization potential (IP(ev))	8.459
PM3 calculated electron affinity (EA(eV))	-1.092
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.185
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	154.618
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SwissTargetPrediction and SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
P09960	LTA4H	Leukotriene A4 hydrolase	T03691	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P28335	HTR2C	Serotonin 2c (5-HT2c) receptor	T83813	SwissTargetPrediction
P41595	HTR2B	Serotonin 2b (5-HT2b) receptor	T31204	SwissTargetPrediction
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
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
Q9ULA0	DNPEP	Aspartyl aminopeptidase	T45287	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SwissTargetPrediction and SEA
P00480	OTC	Ornithine transcarbamylase	T52098	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
T83813	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P28335	HTR2C
T83813	DI0264	Migraine	[ICD-11: 8A80]	P28335	HTR2C
T83813	DI0308	Obesity	[ICD-11: 5B80-5B81]	P28335	HTR2C
T83813	DI0324	Pain	[ICD-11: MG30-MG3Z]	P28335	HTR2C
T83813	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28335	HTR2C
T31204	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P41595	HTR2B
T31204	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41595	HTR2B
T31204	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P41595	HTR2B
T31204	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	P41595	HTR2B
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T45287	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q9ULA0	DNPEP
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC