LysoPC(18:2(9Z,12Z))



Compound IDCDAMM01543
Common nameLysoPC(18:2(9Z,12Z))
IUPAC name(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
Molecular formulaC26H50NO7P

Experimental data

Retention time9.6
Adduct[M+H]+
Actual mz520.335
Theoretical mz520.339
Error8.79
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.104

Identifiers and class information

Inchi keySPJFYYJXNPEZDW-FTJOPAKQSA-N
SmilesO=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC
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
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
P34913EPHX2Epoxide hydrataseT35734SEA
Q15118PDK1Pyruvate dehydrogenase kinase isoform 1T20891SwissTargetPrediction
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q8NER1TRPV1Vanilloid receptorT83193SwissTargetPrediction
P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction
P78536ADAM17ADAM17T82393SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
Q99685MGLLMonoglyceride lipaseT18664SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SwissTargetPrediction and SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SwissTargetPrediction
Q9Y2T6GPR55G-protein coupled receptor 55T87670SwissTargetPrediction
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
Q13822ENPP2AutotaxinT63512SwissTargetPrediction and SEA
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
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T20891DI0241Lymphoma[ICD-11: 2A80-2A86]Q15118PDK1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T82393DI0062Breast cancer[ICD-11: 2C60-2C6Y]P78536ADAM17
T82393DI0366Rheumatoid arthritis[ICD-11: FA20]P78536ADAM17
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T87670DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q9Y2T6GPR55
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
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
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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