PE(18:0/18:3(9Z,12Z,15Z))



Compound IDCDAMM01645
Common namePE(18:0/18:3(9Z,12Z,15Z))
IUPAC name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadecanoate
Molecular formulaC41H76NO8P

Experimental data

Retention time14.78
Adduct[M+H]+
Actual mz742.533
Theoretical mz742.538
Error6.57
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9553

Identifiers and class information

Inchi keyDCPDPBCUPLKQNQ-HPSODUDCSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Pharmacokinetic properties

Number of descriptor values(#stars)11
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)40
Number of reactive functional groups (#rtvFG)4
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)742.027
Computed dipole moment(dipole)3.747
Total solvent accessible surface area (SASA)1284.48
Hydrophobic component of SASA (FOSA)1135.11
Hydrophilic component of SASA (FISA)108.214
Pie component of the SASA (PISA)41.158
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2560.66
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)10
Free energy of solvation of dipole (dip^2/V)0.0054843
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0134844
Globularity descriptor (glob)0.704701
Predicted polarizability in cubic angstroms (QPpolrz)71.033
Predicted hexadecane/gas partition coefficient (QPlogPC16)24.499
Predicted octanol/gas partition coefficient (QPlogPoct)32.106
Predicted water/gas partition coefficient (QPlogPw)9.246
Predicted octanol/water partition coefficient (QPlogPo/w)8.243
Predicted aqueous solubility (QPlogS)-8.398
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.099
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.425
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)58.913
Predicted brain/blood partition coefficient (QPlogBB)-2.901
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)32.614
Predicted skin permeability, log Kp (QPlogKp)-1.591
PM3 calculated ionization potential (IP(ev))9.301
PM3 calculated electron affinity (EA(eV))0.083
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)1.547
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)80.978
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)140.407
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)2
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
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
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
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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