DG(18:4(6Z,9Z,12Z,15Z)/20:0/0:0)



Compound IDCDAMM02994
Common nameDG(18:4(6Z,9Z,12Z,15Z)/20:0/0:0)
IUPAC name(1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl) icosanoate
Molecular formulaC41H72O5

Experimental data

Retention time15.75
Adduct[M+H]+
Actual mz645.542
Theoretical mz645.545
Error5.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1901

Identifiers and class information

Inchi keyGEYARLCHXWOFLJ-YAEQCQLYSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)CO)CCCCC=CCC=CCC=CCC=CCC
SuperclassLipids and lipid-like molecules
ClassGlycerolipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)12
    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)35
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)645.017
    Computed dipole moment(dipole)3.261
    Total solvent accessible surface area (SASA)1398.69
    Hydrophobic component of SASA (FOSA)1197.31
    Hydrophilic component of SASA (FISA)140.38
    Pie component of the SASA (PISA)60.997
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2574.27
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)5.7
    Free energy of solvation of dipole (dip^2/V)0.004131
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0040753
    Globularity descriptor (glob)0.649454
    Predicted polarizability in cubic angstroms (QPpolrz)74.977
    Predicted hexadecane/gas partition coefficient (QPlogPC16)26.203
    Predicted octanol/gas partition coefficient (QPlogPoct)28.061
    Predicted water/gas partition coefficient (QPlogPw)3.813
    Predicted octanol/water partition coefficient (QPlogPo/w)12.294
    Predicted aqueous solubility (QPlogS)-14.046
    Conformation-independent predicted aqueous solubility (CIQPlogS)-10.138
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.495
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)462.032
    Predicted brain/blood partition coefficient (QPlogBB)-3.765
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)214.734
    Predicted skin permeability, log Kp (QPlogKp)-0.531
    PM3 calculated ionization potential (IP(ev))9.716
    PM3 calculated electron affinity (EA(eV))-0.78
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)3.072
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)90.996
    Number of nitrogen and oxygen atoms (#NandO)5
    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
    P34913EPHX2Epoxide hydrataseT35734SEA
    P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
    O00519FAAHAnandamide amidohydrolaseT11754SEA
    Q8NER1TRPV1Vanilloid receptorT83193SEA
    Q99685MGLLMonoglyceride lipaseT18664SEA
    Q02156PRKCEProtein kinase C epsilonT00895SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P34972CNR2Cannabinoid receptor 2T37693SEA
    Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
    P16109SELPP-selectinT10965SEA
    Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
    Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
    Q13822ENPP2AutotaxinT63512SEA
    Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
    P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
    Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
    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
    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
    T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
    T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
    T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
    T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
    T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
    T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
    T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
    T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
    T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
    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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