PC(o-20:0/22:0)



Compound IDCDAMM01353
Common namePC(o-20:0/22:0)
IUPAC name(2-docosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
Molecular formulaC50H102NO7P

Experimental data

Retention time40.39
Adduct[M+K]+
Actual mz898.711
Theoretical mz898.702
Error9.62
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5829

Identifiers and class information

Inchi keyBJUWREINODTBMO-ANFMRNGASA-N
SmilesO=C(OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCC
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
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P16109SELPP-selectinT10965SwissTargetPrediction
Q9Y2T6GPR55G-protein coupled receptor 55T87670SwissTargetPrediction
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-2T93922SwissTargetPrediction and SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SwissTargetPrediction and SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
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
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
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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