LysoPC(18:4(6Z,9Z,12Z,15Z))



Compound IDCDAMM02679
Common nameLysoPC(18:4(6Z,9Z,12Z,15Z))
IUPAC name[(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular formulaC26H46NO7P

Experimental data

Retention time4.98
Adduct[M+H]+
Actual mz516.315
Theoretical mz516.308
Error12.84
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4364

Identifiers and class information

Inchi keyRVSJNDKZLRQIIG-VDNIJTNNSA-N
SmilesO=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC=CCC=CCC=CCC=CCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)0
Computed dipole moment(dipole)0
Total solvent accessible surface area (SASA)0
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)0
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)0
Free energy of solvation of dipole (dip^2/V)0
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0
Predicted polarizability in cubic angstroms (QPpolrz)0
Predicted hexadecane/gas partition coefficient (QPlogPC16)0
Predicted octanol/gas partition coefficient (QPlogPoct)0
Predicted water/gas partition coefficient (QPlogPw)0
Predicted octanol/water partition coefficient (QPlogPo/w)0
Predicted aqueous solubility (QPlogS)0
Conformation-independent predicted aqueous solubility (CIQPlogS)0
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0
Predicted brain/blood partition coefficient (QPlogBB)0
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
Predicted skin permeability, log Kp (QPlogKp)0
PM3 calculated ionization potential (IP(ev))0
PM3 calculated electron affinity (EA(eV))0
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)0
Predicted qualitative human oral absorption (HumanOralAbsorption)0
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)0
Number of nitrogen and oxygen atoms (#NandO)0
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P45983MAPK8c-Jun N-terminal kinase 1T40097SwissTargetPrediction
Q8NER1TRPV1Vanilloid receptorT83193SwissTargetPrediction
P51449RORCNuclear receptor ROR-gammaT25307SwissTargetPrediction
Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SwissTargetPrediction
P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SwissTargetPrediction
Q9Y2T6GPR55G-protein coupled receptor 55T87670SwissTargetPrediction
Q13822ENPP2AutotaxinT63512SwissTargetPrediction
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SwissTargetPrediction and SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SwissTargetPrediction and SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SwissTargetPrediction and SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SwissTargetPrediction and SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SwissTargetPrediction and SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SwissTargetPrediction and SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SwissTargetPrediction and SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SwissTargetPrediction and SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SwissTargetPrediction and SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T40097DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45983MAPK8
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T25307DI0042Autoimmune disease[ICD-11: 4A40-4A45]P51449RORC
T25307DI0107Crohn disease[ICD-11: DD70]P51449RORC
T25307DI0238Lung cancer[ICD-11: 2C25]P51449RORC
T25307DI0275Multiple sclerosis[ICD-11: 8A40]P51449RORC
T25307DI0351Psoriasis[ICD-11: EA90]P51449RORC
T25307DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P51449RORC
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
T87670DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q9Y2T6GPR55
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1

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