Tetracosanoic acid



Compound IDCDAMM02911
Common nameTetracosanoic acid
IUPAC nametetracosanoic acid
Molecular formulaC24H48O2

Experimental data

Retention time12.99
Adduct[M+H]+
Actual mz369.368
Theoretical mz369.372
Error11.31
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.551

Identifiers and class information

Inchi keyQZZGJDVWLFXDLK-UHFFFAOYSA-N
SmilesO=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)9
    Number of non-conjugated amine groups (#amine)0
    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)22
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)368.642
    Computed dipole moment(dipole)6.657
    Total solvent accessible surface area (SASA)931.543
    Hydrophobic component of SASA (FOSA)823.155
    Hydrophilic component of SASA (FISA)108.389
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1605.52
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0275986
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.002147
    Globularity descriptor (glob)0.711824
    Predicted polarizability in cubic angstroms (QPpolrz)43.973
    Predicted hexadecane/gas partition coefficient (QPlogPC16)14.933
    Predicted octanol/gas partition coefficient (QPlogPoct)15.937
    Predicted water/gas partition coefficient (QPlogPw)1.28
    Predicted octanol/water partition coefficient (QPlogPo/w)8.356
    Predicted aqueous solubility (QPlogS)-9.054
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.901
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.387
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)235.314
    Predicted brain/blood partition coefficient (QPlogBB)-2.188
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)131.709
    Predicted skin permeability, log Kp (QPlogKp)-1.405
    PM3 calculated ionization potential (IP(ev))10.841
    PM3 calculated electron affinity (EA(eV))-1.13
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)1.557
    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)51.081
    Number of nitrogen and oxygen atoms (#NandO)2
    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
    P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
    P24046GABRR1GABA receptor rho-1 subunitT99665SEA
    O75899GABBR2GABA-B receptorT42446SEA
    P48066SLC6A11GABA transporter 3T38200SEA
    O75899GABBR2GABA-B receptorT42446SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    P14555PLA2G2APhospholipase A2 group IIAT19160SEA
    P04054PLA2G1BPhospholipase A2 group 1BT31479SEA
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
    P34913EPHX2Epoxide hydrataseT35734SEA
    Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
    P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
    Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
    O75164KDM4ALysine-specific demethylase 4AT18904SEA
    O00519FAAHAnandamide amidohydrolaseT11754SEA
    Q8NER1TRPV1Vanilloid receptorT83193SEA
    Q07075ENPEPAminopeptidase AT31956SEA
    P15090FABP4Fatty acid binding protein adipocyteT07217SEA
    Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SEA
    Q03181PPARDPeroxisome proliferator-activated receptor deltaT36557SEA
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
    Q6QHF9PAOXPolyamine oxidaseT88699SEA
    P06746POLBDNA polymerase beta (by homology)T06958SEA
    Q9HC97GPR35G-protein coupled receptor 35T56143SEA
    P21731TBXA2RThromboxane A2 receptorT76198SEA
    P10827THRAThyroid hormone receptor alphaT79591SEA
    P10828THRBThyroid hormone receptor beta-1T98933SEA
    P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SEA
    P43116PTGER2Prostanoid EP2 receptorT38529SEA
    P04035HMGCRHMG-CoA reductaseT53585SEA
    Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
    Q99685MGLLMonoglyceride lipaseT18664SEA
    P41229KDM5CLysine-specific demethylase 5CT85540SEA
    P08263GSTA1Glutathione S-transferase A1T17221SEA
    P47712PLA2G4ACytosolic phospholipase A2T14834SEA
    P35408PTGER4Prostanoid EP4 receptorT18876SEA
    P43115PTGER3Prostanoid EP3 receptorT85467SEA
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
    Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
    Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
    P43088PTGFRProstanoid FP receptorT75797SEA
    P16109SELPP-selectinT10965SEA
    P14151SELLLeukocyte adhesion molecule-1T60526SEA
    Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
    Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
    P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SEA
    Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
    P00390GSRGlutathione reductaseT30803SEA
    Q9Y3Q0NAALAD2NAALADase IIT70036SEA
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
    Q13822ENPP2AutotaxinT63512SEA
    Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
    Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
    Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SEA
    P10826RARBRetinoic acid receptor betaT61657SEA
    O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
    P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
    Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
    O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
    O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
    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
    Q9NQS5GPR84G-protein coupled receptor 84T98091SEA
    Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
    Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA
    P40394ADH7Alcohol dehydrogenase class IVT09770SEA
    P24557TBXAS1Thromboxane-A synthaseT78356SEA
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    Q9UN88GABRQGABA(A) receptor thetaT15161SEA
    P78329CYP4F2Cytochrome P450 4fT82604SEA
    O60603TLR2Toll-like receptor 2T82078SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA
    Q9UMJ8GBA1Lysosomal acid glucosylceramidaseT63243SEA
    Q92959SLCO2A1Prostaglandin transporterT15518SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
    T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
    T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
    T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
    T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
    T38200DI0207Indeterminate colitis[ICD-11: DD72]P48066SLC6A11
    T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
    T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
    T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
    T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
    T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
    T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
    T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
    T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
    T31479DI0230Leishmaniasis[ICD-11: 1F54]P04054PLA2G1B
    T31479DI0335Peroxisomal disease[ICD-11: 5C57]P04054PLA2G1B
    T31479DI0367Rosacea[ICD-11: ED90]P04054PLA2G1B
    T31479DI0398Synthesis disorder[ICD-11: 5C52-5C59]P04054PLA2G1B
    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
    T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
    T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
    T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
    T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
    T36557DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]Q03181PPARD
    T36557DI0308Obesity[ICD-11: 5B80-5B81]Q03181PPARD
    T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
    T76198DI0102Coronary atherosclerosis[ICD-11: BA52]P21731TBXA2R
    T76198DI0121Diabetic foot ulcer[ICD-11: BD54]P21731TBXA2R
    T76198DI0287Myocardial infarction[ICD-11: BA41-BA43]P21731TBXA2R
    T76198DI0378Sexual dysfunction[ICD-11: HA00-HA01]P21731TBXA2R
    T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
    T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
    T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
    T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
    T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
    T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
    T38529DI0003Abortion[ICD-11: JA00]P43116PTGER2
    T38529DI0102Coronary atherosclerosis[ICD-11: BA52]P43116PTGER2
    T38529DI0121Diabetic foot ulcer[ICD-11: BD54]P43116PTGER2
    T38529DI0166Glaucoma[ICD-11: 9C61]P43116PTGER2
    T38529DI0356Pulmonary hypertension[ICD-11: BB01]P43116PTGER2
    T38529DI0378Sexual dysfunction[ICD-11: HA00-HA01]P43116PTGER2
    T38529DI0413Transplant rejection[ICD-11: NE84]P43116PTGER2
    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
    T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
    T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
    T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
    T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
    T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
    T14834DI0039Atopic eczema[ICD-11: EA80]P47712PLA2G4A
    T18876DI0037Asthma[ICD-11: CA23]P35408PTGER4
    T18876DI0175Heart failure[ICD-11: BD10-BD1Z]P35408PTGER4
    T18876DI0264Migraine[ICD-11: 8A80]P35408PTGER4
    T18876DI0303Non-small-cell lung cancer[ICD-11: 2C25]P35408PTGER4
    T18876DI0324Pain[ICD-11: MG30-MG3Z]P35408PTGER4
    T18876DI0360Rectum cancer[ICD-11: 2B92]P35408PTGER4
    T18876DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35408PTGER4
    T18876DI0414Transplanted organ/tissue[ICD-11: QB63]P35408PTGER4
    T85467DI0166Glaucoma[ICD-11: 9C61]P43115PTGER3
    T85467DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43115PTGER3
    T85467DI0414Transplanted organ/tissue[ICD-11: QB63]P43115PTGER3
    T75797DI0003Abortion[ICD-11: JA00]P43088PTGFR
    T75797DI0102Coronary atherosclerosis[ICD-11: BA52]P43088PTGFR
    T75797DI0166Glaucoma[ICD-11: 9C61]P43088PTGFR
    T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
    T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
    T60526DI0037Asthma[ICD-11: CA23]P14151SELL
    T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
    T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
    T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
    T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
    T30803DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00390GSR
    T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
    T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
    T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
    T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
    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
    T98091DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q9NQS5GPR84
    T98091DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NQS5GPR84
    T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
    T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
    T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
    T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
    T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
    T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    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
    T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
    T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
    T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
    T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
    T63243DI0242Lysosomal disease[ICD-11: 5C56]Q9UMJ8GBA1

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