Benzoyl-CoA



Compound IDCDAMM02585
Common nameBenzoyl-CoA
IUPAC nameS-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] benzenecarbothioate
Molecular formulaC28H40N7O17P3S

Experimental data

Retention time28.2
Adduct[2M+H]2+
Actual mz871.641
Theoretical mz871.645
Error3.6
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0763

Identifiers and class information

Inchi keyVEVJTUNLALKRNO-VBDPZXIHSA-N
SmilesO=C(SCCNC(=O)CCNC(=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)C=4C=CC=CC4
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)13
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)27
Number of reactive functional groups (#rtvFG)5
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)871.642
Computed dipole moment(dipole)12.138
Total solvent accessible surface area (SASA)1132.32
Hydrophobic component of SASA (FOSA)278.906
Hydrophilic component of SASA (FISA)519.443
Pie component of the SASA (PISA)294.973
Weakly polar component of the SASA (WPSA)38.995
Total solvent accesible volume (volume)2242.21
Number of hydrogen bond donors (donorHB)7
Number of hydrogen bond acceptors (accptHB)28.1
Free energy of solvation of dipole (dip^2/V)0.0657079
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0656579
Globularity descriptor (glob)0.731668
Predicted polarizability in cubic angstroms (QPpolrz)69.059
Predicted hexadecane/gas partition coefficient (QPlogPC16)27.047
Predicted octanol/gas partition coefficient (QPlogPoct)50.978
Predicted water/gas partition coefficient (QPlogPw)43.462
Predicted octanol/water partition coefficient (QPlogPo/w)-1.237
Predicted aqueous solubility (QPlogS)-0.927
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.859
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)2.698
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.001
Predicted brain/blood partition coefficient (QPlogBB)-7.437
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
Predicted skin permeability, log Kp (QPlogKp)-7.461
PM3 calculated ionization potential (IP(ev))8.245
PM3 calculated electron affinity (EA(eV))0.776
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-3.269
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)47.16
Van der Waals surface area (PSA)378.63
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)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P29274ADORA2AAdenosine A2a receptorT77365SEA
P30542ADORA1Adenosine A1 receptorT92072SEA
P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
P0DMS8ADORA3Adenosine A3 receptorT36059SEA
P29275ADORA2BAdenosine A2b receptorT86679SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P26358DNMT1DNA (cytosine-5)-methyltransferase 1 (by homology)T88304SEA
P55263ADKAdenosine kinaseT91661SEA
P04406GAPDHGlyceraldehyde-3-phosphate dehydrogenase liverT39321SEA
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SEA
O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SEA
P23526AHCYAdenosylhomocysteinaseT68698SEA
P20839IMPDH1Inosine-5'-monophosphate dehydrogenase 1T40111SEA
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SEA
Q9H244P2RY12Purinergic receptor P2Y12 (by homology)T46937SEA
Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
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
Q15391P2RY14Purinergic receptor P2Y14T16555SEA
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
O95622ADCY5Adenylate cyclase type 5T19531SEA
Q9NZ70TAK1TGF-beta-activated kinase 1T04361SEA
Q9Y4W7PARGPoly(ADP-ribose) glycohydrolaseT66935SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
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
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T88304DI0012Acute myeloid leukaemia[ICD-11: 2A60]P26358DNMT1
T88304DI0284Myelodysplastic syndrome[ICD-11: 2A37]P26358DNMT1
T88304DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P26358DNMT1
T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
T39321DI0279Muscular atrophy[ICD-11: 8B61]P04406GAPDH
T39321DI0280Muscular dystrophy[ICD-11: 8C70]P04406GAPDH
T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
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
T46937DI0287Myocardial infarction[ICD-11: BA41-BA43]Q9H244P2RY12
T46937DI0405Thrombosis[ICD-11: DB61-GB90]Q9H244P2RY12
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
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
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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