Compound ID	CDAMM01545
Common name	Canavaninosuccinate
IUPAC name	2-[[amino-[(3-amino-3-carboxypropoxy)amino]methylidene]amino]butanedioic acid
Molecular formula	C₉H₁₆N₄O₇

Experimental data

Retention time	3.45
Adduct	[M+H]+
Actual mz	293.113
Theoretical mz	293.109
Error	12.7
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5299

Identifiers and class information

Inchi key	SGYMGUGIGTWWLU-UHFFFAOYNA-N
Smiles	O=C(O)CC(NC(=N)NOCCC(N)C(=O)O)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

External sources

HMDB ID	HMDB0012197
KNApSAcK ID
FooDB ID	FDB028845
DrugBank ID
ChEBI ID	CHEBI:89639
Pubchem Compound ID	25201068
PlantCyc ID	CANAVANINOSUCCINATE
UNPD ID
Coconut ID	CNP0303145
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)	1
Number of carboxylic acid groups (#acid)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	292.248
Computed dipole moment(dipole)	12.446
Total solvent accessible surface area (SASA)	547.907
Hydrophobic component of SASA (FOSA)	125.555
Hydrophilic component of SASA (FISA)	422.352
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	902.731
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	11.2
Free energy of solvation of dipole (dip^2/V)	0.171602
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0578171
Globularity descriptor (glob)	0.824449
Predicted polarizability in cubic angstroms (QPpolrz)	22.268
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.252
Predicted octanol/gas partition coefficient (QPlogPoct)	27.738
Predicted water/gas partition coefficient (QPlogPw)	24.012
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.881
Predicted aqueous solubility (QPlogS)	-0.794
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.048
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.324
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.004
Predicted brain/blood partition coefficient (QPlogBB)	-3.904
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.002
Predicted skin permeability, log Kp (QPlogKp)	-12.277
PM3 calculated ionization potential (IP(ev))	9.396
PM3 calculated electron affinity (EA(eV))	0.11
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.721
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)	235.5
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q92820	GGH	Gamma-glutamyl hydrolase	T71646	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
P98073	TMPRSS15	Enteropeptidase	T75772	SEA
P09210	GSTA2	Glutathione S-transferase A2	T53510	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
P09958	FUR	HUMAN dibasic-processing enzyme	T98945	SEA
Q9Y4G9	PCSK6	Proprotein convertase subtilisin/kexin type 6	T86503	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
Q16348	PEPT2	Solute carrier family 15 member 2	T52067	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
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T98945	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P09958	FUR
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC