Compound ID	CDAMM00460
Common name	O-Phosphohomoserine
IUPAC name	2-amino-4-phosphonooxybutanoic acid
Molecular formula	C₄H₁₀NO₆P

Experimental data

Retention time	7.6
Adduct	[M+H]+
Actual mz	200.033
Theoretical mz	200.032
Error	1.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2097

Identifiers and class information

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

Plant source

Piper longum L.

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

External sources

HMDB ID	HMDB0003484
KNApSAcK ID	C00007385
FooDB ID	FDB023182
DrugBank ID
ChEBI ID	CHEBI:15961
Pubchem Compound ID	953
PlantCyc ID	O-PHOSPHO-L-HOMOSERI
UNPD ID	UNPD120255
Coconut ID	CNP0252357
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)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	199.1
Computed dipole moment(dipole)	13.686
Total solvent accessible surface area (SASA)	375.274
Hydrophobic component of SASA (FOSA)	78.389
Hydrophilic component of SASA (FISA)	292.638
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.247
Total solvent accesible volume (volume)	592.098
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	8
Free energy of solvation of dipole (dip^2/V)	0.316364
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0476679
Globularity descriptor (glob)	0.908682
Predicted polarizability in cubic angstroms (QPpolrz)	12.405
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.991
Predicted octanol/gas partition coefficient (QPlogPoct)	19.877
Predicted water/gas partition coefficient (QPlogPw)	16.052
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.986
Predicted aqueous solubility (QPlogS)	-0.058
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.283
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.687
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.067
Predicted brain/blood partition coefficient (QPlogBB)	-1.873
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.037
Predicted skin permeability, log Kp (QPlogKp)	-8.207
PM3 calculated ionization potential (IP(ev))	10.312
PM3 calculated electron affinity (EA(eV))	-0.005
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.482
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)	141.799
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
P15144	ANPEP	Aminopeptidase N	T67272	SEA
Q14833	GRM4	Metabotropic glutamate receptor 4	T99402	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
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q92820	GGH	Gamma-glutamyl hydrolase	T71646	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	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
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T99402	DI0331	Parkinsonism	[ICD-11: 8A00]	Q14833	GRM4
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
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T50089	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q9H228	S1PR5
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T92640	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q92633	LPAR1
T92640	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q92633	LPAR1
T92640	DI0351	Psoriasis	[ICD-11: EA90]	Q92633	LPAR1
T92640	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q92633	LPAR1
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