PE(22:1(13Z)/24:1(15Z))



Compound IDCDAMM02995
Common namePE(22:1(13Z)/24:1(15Z))
IUPAC name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docos-13-enoyloxypropan-2-yl] tetracos-15-enoate
Molecular formulaC51H98NO8P

Experimental data

Retention time16.58
Adduct[M+H]+
Actual mz884.711
Theoretical mz884.71
Error0.37
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.679

Identifiers and class information

Inchi keyZGIIQKWIHWMINC-CGACMRCQSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)13
    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)51
    Number of reactive functional groups (#rtvFG)4
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)884.311
    Computed dipole moment(dipole)5.281
    Total solvent accessible surface area (SASA)1872.38
    Hydrophobic component of SASA (FOSA)1642.86
    Hydrophilic component of SASA (FISA)200.47
    Pie component of the SASA (PISA)27.286
    Weakly polar component of the SASA (WPSA)1.764
    Total solvent accesible volume (volume)3412.06
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)10
    Free energy of solvation of dipole (dip^2/V)0.0081724
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0092505
    Globularity descriptor (glob)0.585394
    Predicted polarizability in cubic angstroms (QPpolrz)97.91
    Predicted hexadecane/gas partition coefficient (QPlogPC16)37.604
    Predicted octanol/gas partition coefficient (QPlogPoct)40.548
    Predicted water/gas partition coefficient (QPlogPw)8.769
    Predicted octanol/water partition coefficient (QPlogPo/w)12.962
    Predicted aqueous solubility (QPlogS)-17.333
    Conformation-independent predicted aqueous solubility (CIQPlogS)-12.029
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.29
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)7.859
    Predicted brain/blood partition coefficient (QPlogBB)-6.007
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.78
    Predicted skin permeability, log Kp (QPlogKp)-2.284
    PM3 calculated ionization potential (IP(ev))9.799
    PM3 calculated electron affinity (EA(eV))0.186
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)3.368
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.948
    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)149.333
    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)3

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P14555PLA2G2APhospholipase A2 group IIAT19160SEA
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
    P34913EPHX2Epoxide hydrataseT35734SEA
    P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
    O00519FAAHAnandamide amidohydrolaseT11754SEA
    O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
    P16109SELPP-selectinT10965SEA
    Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
    Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
    P35813PPM1AProtein phosphatase 2C alphaT55260SEA
    Q13822ENPP2AutotaxinT63512SEA
    Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
    Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SEA
    P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
    Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
    O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
    O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
    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
    T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    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
    T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
    T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
    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
    T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
    T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
    T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
    T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
    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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