PC(18:0/16:0)



Compound IDCDAMM01888
Common namePC(18:0/16:0)
IUPAC name(2-hexadecanoyloxy-3-octadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
Molecular formulaC42H84NO8P

Experimental data

Retention time25.81
Adduct[M+H]+
Actual mz762.598
Theoretical mz762.6
Error2.85
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5753

Identifiers and class information

Inchi keyBYSIMVBIJVBVPA-RRHRGVEJSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Plant source

  • Curcuma longa L.

    • 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
    O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P35813PPM1AProtein phosphatase 2C alphaT55260SEA
    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
    O60603TLR2Toll-like receptor 2T82078SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    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
    T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
    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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