Compound ID	CDAMM00719
Common name	L-Aspartic acid
IUPAC name	2-aminobutanedioic acid
Molecular formula	C₄H₇NO₄

Experimental data

Retention time	7.5
Adduct	[M+K]+
Actual mz	172.003
Theoretical mz	172.001
Error	7.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7453

Identifiers and class information

Inchi key	CKLJMWTZIZZHCS-REOHCLBHSA-N
Smiles	O=C(O)CC(N)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0000191
KNApSAcK ID	C00001342
FooDB ID	FDB012567
DrugBank ID	DB00128
ChEBI ID	CHEBI:17053
Pubchem Compound ID	424
PlantCyc ID	L-ASPARTATE
UNPD ID	UNPD100871
Coconut ID	CNP0141839
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
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)	-2
Molecular weight (mol_MW)	133.104
Computed dipole moment(dipole)	9.967
Total solvent accessible surface area (SASA)	304.9
Hydrophobic component of SASA (FOSA)	55.363
Hydrophilic component of SASA (FISA)	249.537
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	453.806
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.218925
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0227229
Globularity descriptor (glob)	0.936674
Predicted polarizability in cubic angstroms (QPpolrz)	9.439
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.977
Predicted octanol/gas partition coefficient (QPlogPoct)	12.386
Predicted water/gas partition coefficient (QPlogPw)	9.602
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.888
Predicted aqueous solubility (QPlogS)	-0.684
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.345
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.332
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.682
Predicted brain/blood partition coefficient (QPlogBB)	-1.175
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.335
Predicted skin permeability, log Kp (QPlogKp)	-7.797
PM3 calculated ionization potential (IP(ev))	10.835
PM3 calculated electron affinity (EA(eV))	-0.533
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.195
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	1.205
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)	123.923
Number of nitrogen and oxygen atoms (#NandO)	5
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
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	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
P15086	CPB1	Carboxypeptidase B	T36725	SEA
P52732	KIF11	Kinesin-like protein 1	T28484	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
P09210	GSTA2	Glutathione S-transferase A2	T53510	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	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
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
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T38200	DI0207	Indeterminate colitis	[ICD-11: DD72]	P48066	SLC6A11
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
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
T28484	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P52732	KIF11
T28484	DI0172	Head and neck cancer	[ICD-11: 2D42]	P52732	KIF11
T28484	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P52732	KIF11
T28484	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P52732	KIF11
T28484	DI0274	Multiple myeloma	[ICD-11: 2A83]	P52732	KIF11
T28484	DI0321	Ovarian cancer	[ICD-11: 2C73]	P52732	KIF11
T28484	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P52732	KIF11
T28484	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P52732	KIF11
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3