Tricosanoyl-CoA



Compound IDCDAMM03012
Common nameTricosanoyl-CoA
IUPAC name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tricosanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
Molecular formulaC44H76N7O17P3S

Experimental data

Retention time16.05
Adduct[M+H]+
Actual mz1100.43
Theoretical mz1100.43
Error6.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.183

Identifiers and class information

Inchi keyGBAQBZWAXMYXRJ-IDCBOFBBSA-J
SmilesO=C(SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCCCCCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)16
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)4
    Number of non-conjugated amide groups (#amide)2
    Number of rotatable bonds (#rotor)47
    Number of reactive functional groups (#rtvFG)5
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)1104.13
    Computed dipole moment(dipole)8.769
    Total solvent accessible surface area (SASA)1777.1
    Hydrophobic component of SASA (FOSA)1077.39
    Hydrophilic component of SASA (FISA)542.805
    Pie component of the SASA (PISA)109.27
    Weakly polar component of the SASA (WPSA)47.639
    Total solvent accesible volume (volume)3351.37
    Number of hydrogen bond donors (donorHB)7
    Number of hydrogen bond acceptors (accptHB)28.1
    Free energy of solvation of dipole (dip^2/V)0.0229449
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0418352
    Globularity descriptor (glob)0.609443
    Predicted polarizability in cubic angstroms (QPpolrz)98.832
    Predicted hexadecane/gas partition coefficient (QPlogPC16)39.89
    Predicted octanol/gas partition coefficient (QPlogPoct)59.196
    Predicted water/gas partition coefficient (QPlogPw)39.263
    Predicted octanol/water partition coefficient (QPlogPo/w)4.596
    Predicted aqueous solubility (QPlogS)-7.652
    Conformation-independent predicted aqueous solubility (CIQPlogS)-8.996
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)1.606
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.001
    Predicted brain/blood partition coefficient (QPlogBB)-11.895
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
    Predicted skin permeability, log Kp (QPlogKp)-6.626
    PM3 calculated ionization potential (IP(ev))8.088
    PM3 calculated electron affinity (EA(eV))0.334
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-1.932
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    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)43.95
    Van der Waals surface area (PSA)374.417
    Number of nitrogen and oxygen atoms (#NandO)24
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    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
    P30542ADORA1Adenosine A1 receptorT92072SEA
    P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
    P0DMS8ADORA3Adenosine A3 receptorT36059SEA
    P29275ADORA2BAdenosine A2b receptorT86679SEA
    P26358DNMT1DNA (cytosine-5)-methyltransferase 1 (by homology)T88304SEA
    P00813ADAAdenosine deaminaseT03661SEA
    P55263ADKAdenosine kinaseT91661SEA
    P04406GAPDHGlyceraldehyde-3-phosphate dehydrogenase liverT39321SEA
    P23526AHCYAdenosylhomocysteinaseT68698SEA
    P20839IMPDH1Inosine-5'-monophosphate dehydrogenase 1T40111SEA
    P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SEA
    Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SEA
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    P47900P2RY1Purinergic receptor P2Y1T67818SEA
    P41231P2RY2Purinergic receptor P2Y2T93515SEA
    Q15077P2RY6Pyrimidinergic receptor P2Y6T90782SEA
    P63000RAC1Ras-related C3 botulinum toxin substrate 1T88752SEA
    Q15910EZH2EZH2/SUZ12/EED/RBBP7/RBBP4T25265SEA
    Q99873PRMT1Protein-arginine N-methyltransferase 1T16808SEA
    Q96KQ7EHMT2Histone-lysine N-methyltransferase, H3 lysine-9 specific 3T53251SEA
    P16885PLCG2Phospholipase C-gamma-2T93922SEA
    P23919DTYMKThymidylate kinaseT94400SEA
    O94759TRPM2Transient receptor potential cation channel subfamily M member 2T78205SEA
    Q9H9B1EHMT1Histone-lysine N-methyltransferase, H3 lysine-9 specific 5T39996SEA
    Q9UBC3DNMT3BDNA (cytosine-5)-methyltransferase 3BT65501SEA
    Q05823RNASELRNase LT25200SEA
    P51575P2RX1P2X purinoceptor 1T69091SEA
    P17707AMD1S-adenosylmethionine decarboxylase 1T55922SEA
    Q8WTS6SETD7Histone-lysine N-methyltransferase SETD7T73184SEA
    Q9NVM4PRMT7Protein arginine N-methyltransferase 7T79501SEA
    O43463SUV39H1Histone-lysine N-methyltransferase SUV39H1T39519SEA
    Q92800EZH1Histone-lysine N-methyltransferase EZH1T17986SEA
    Q99571P2RX4P2X purinoceptor 4T60330SEA
    Q13304GPR17Uracil nucleotide/cysteinyl leukotriene receptorT33902SEA
    Q86Y97KMT5CHistone-lysine N-methyltransferase KMT5CT68490SEA
    Q9NZ70TAK1TGF-beta-activated kinase 1T04361SEA
    Q9Y4W7PARGPoly(ADP-ribose) glycohydrolaseT66935SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
    T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
    T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
    T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
    T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
    T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
    T88304DI0012Acute myeloid leukaemia[ICD-11: 2A60]P26358DNMT1
    T88304DI0284Myelodysplastic syndrome[ICD-11: 2A37]P26358DNMT1
    T88304DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P26358DNMT1
    T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
    T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
    T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
    T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
    T39321DI0279Muscular atrophy[ICD-11: 8B61]P04406GAPDH
    T39321DI0280Muscular dystrophy[ICD-11: 8C70]P04406GAPDH
    T40111DI0062Breast cancer[ICD-11: 2C60-2C6Y]P20839IMPDH1
    T40111DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P20839IMPDH1
    T40111DI0250Mature B-cell lymphoma[ICD-11: 2A85]P20839IMPDH1
    T40111DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P20839IMPDH1
    T40111DI0413Transplant rejection[ICD-11: NE84]P20839IMPDH1
    T89360DI0413Transplant rejection[ICD-11: NE84]P12268IMPDH2
    T87686DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q8TEK3DOT1L
    T87686DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q8TEK3DOT1L
    T87686DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q8TEK3DOT1L
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    T93515DI0436Visual system disease[ICD-11: 9E1Z]P41231P2RY2
    T90782DI0025Alzheimer disease[ICD-11: 8A20]Q15077P2RY6
    T88752DI0025Alzheimer disease[ICD-11: 8A20]P63000RAC1
    T25265DI0151Follicular lymphoma[ICD-11: 2A80]Q15910EZH2
    T16808DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q99873PRMT1
    T53251DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q96KQ7EHMT2
    T53251DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q96KQ7EHMT2
    T53251DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96KQ7EHMT2
    T39996DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9H9B1EHMT1
    T39996DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H9B1EHMT1
    T65501DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBC3DNMT3B
    T55922DI0004Acidosis[ICD-11: 5C73]P17707AMD1
    T73184DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q8WTS6SETD7
    T17986DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q92800EZH1
    T17986DI0238Lung cancer[ICD-11: 2C25]Q92800EZH1
    T17986DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q92800EZH1
    T17986DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q92800EZH1
    T17986DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q92800EZH1
    T17986DI0361Renal cell carcinoma[ICD-11: 2C90]Q92800EZH1
    T17986DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92800EZH1
    T17986DI0423Ureteral cancer[ICD-11: 2C92]Q92800EZH1
    T04361DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9NZ70TAK1

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