Ceramide (d18:1/12:0)



Compound IDCDAMM02961
Common nameCeramide (d18:1/12:0)
IUPAC nameN-(1,3-dihydroxyoctadec-4-en-2-yl)dodecanamide
Molecular formulaC30H59NO3

Experimental data

Retention time3.58
Adduct[M+H]+
Actual mz482.454
Theoretical mz482.456
Error3.68
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.4232

Identifiers and class information

Inchi keyHXFPPRPLRSPNIB-VARSQMIESA-N
SmilesO=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassSphingolipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    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)1
    Number of rotatable bonds (#rotor)28
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)481.801
    Computed dipole moment(dipole)6.132
    Total solvent accessible surface area (SASA)1095.68
    Hydrophobic component of SASA (FOSA)979.256
    Hydrophilic component of SASA (FISA)115.025
    Pie component of the SASA (PISA)1.394
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1970.78
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)5.9
    Free energy of solvation of dipole (dip^2/V)0.019079
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0093268
    Globularity descriptor (glob)0.693812
    Predicted polarizability in cubic angstroms (QPpolrz)54.751
    Predicted hexadecane/gas partition coefficient (QPlogPC16)19.252
    Predicted octanol/gas partition coefficient (QPlogPoct)24.414
    Predicted water/gas partition coefficient (QPlogPw)9.542
    Predicted octanol/water partition coefficient (QPlogPo/w)7.373
    Predicted aqueous solubility (QPlogS)-8.002
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.83
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.119
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)447.343
    Predicted brain/blood partition coefficient (QPlogBB)-2.717
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)390.654
    Predicted skin permeability, log Kp (QPlogKp)-0.946
    PM3 calculated ionization potential (IP(ev))9.487
    PM3 calculated electron affinity (EA(eV))-0.756
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)1.1
    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)31.969
    Van der Waals surface area (PSA)78.19
    Number of nitrogen and oxygen atoms (#NandO)4
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    Number of violations of Jorgensen’s rule of three (RuleOfThree)1

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P14555PLA2G2APhospholipase A2 group IIAT19160SEA
    Q16739UGCGCeramide glucosyltransferaseT14908SEA
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
    P34913EPHX2Epoxide hydrataseT35734SEA
    P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
    O00519FAAHAnandamide amidohydrolaseT11754SEA
    Q8NER1TRPV1Vanilloid receptorT83193SEA
    P06746POLBDNA polymerase beta (by homology)T06958SEA
    P04035HMGCRHMG-CoA reductaseT53585SEA
    P08263GSTA1Glutathione S-transferase A1T17221SEA
    P34972CNR2Cannabinoid receptor 2T37693SEA
    P0DJD9PGA5Pepsin AT17863SEA
    Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
    P16109SELPP-selectinT10965SEA
    Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
    Q04760GLO1Glyoxalase IT88285SEA
    Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
    Q13822ENPP2AutotaxinT63512SEA
    Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
    O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
    P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
    Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
    O60906SMPD2Neutral sphingomyelinaseT57316SEA
    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
    Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
    Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
    Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    O60603TLR2Toll-like receptor 2T82078SEA
    Q92887CMOATMultidrug resistance-associated protein 2T61792SEA
    O15269SPTLC1Serine palmitoyltransferaseT30817SEA
    Q92959SLCO2A1Prostaglandin transporterT15518SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
    T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
    T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
    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
    T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
    T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
    T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
    T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
    T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
    T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
    T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
    T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
    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
    T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
    T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
    T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
    T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
    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
    T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
    T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
    T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
    T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
    T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
    T30817DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]O15269SPTLC1

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