Inosine



Compound IDCDAMM00948
Common nameInosine
IUPAC name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Molecular formulaC10H12N4O5

Experimental data

Retention time0.35
Adduct[M+H]+
Actual mz269.092
Theoretical mz269.088
Error13.1
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.1663

Identifiers and class information

Inchi keyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SmilesO=C1N=CNC2=C1N=CN2C3OC(CO)C(O)C3O
SuperclassNucleosides, nucleotides, and analogues
ClassPurine nucleosides

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)268.229
Computed dipole moment(dipole)7.784
Total solvent accessible surface area (SASA)453.463
Hydrophobic component of SASA (FOSA)113.878
Hydrophilic component of SASA (FISA)256.767
Pie component of the SASA (PISA)82.818
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)770.104
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)11.8
Free energy of solvation of dipole (dip^2/V)0.0786711
Index of cohesive interaction in solids (ACxDN^.5/SA)0.052044
Globularity descriptor (glob)0.896031
Predicted polarizability in cubic angstroms (QPpolrz)22.888
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.797
Predicted octanol/gas partition coefficient (QPlogPoct)20.951
Predicted water/gas partition coefficient (QPlogPw)19.719
Predicted octanol/water partition coefficient (QPlogPo/w)-1.998
Predicted aqueous solubility (QPlogS)-1.577
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.211
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.609
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)36.389
Predicted brain/blood partition coefficient (QPlogBB)-1.81
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)13.77
Predicted skin permeability, log Kp (QPlogKp)-5.576
PM3 calculated ionization potential (IP(ev))8.952
PM3 calculated electron affinity (EA(eV))0.48
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.954
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)43.183
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)142.809
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction and SEA
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction and SEA
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
Q07820MCL1Induced myeloid leukemia cell differentiation protein Mcl-1T14912SwissTargetPrediction
P04818TYMSThymidylate synthase (by homology)T98397SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction and SEA
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P10253GAALysosomal alpha-glucosidase (by homology)T31514SwissTargetPrediction
P27487DPP4Dipeptidyl peptidase IVT31391SwissTargetPrediction
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P29275ADORA2BAdenosine A2b receptorT86679SEA
P00491PNPPurine nucleoside phosphorylaseT78198SwissTargetPrediction and SEA
P14920DAOD-amino-acid oxidaseT33124SwissTargetPrediction
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SwissTargetPrediction
P04183TK1Thymidine kinase, cytosolicT30081SwissTargetPrediction and SEA
P11387TOP1DNA topoisomerase IT09826SEA
P24385CCND1Cyclin-dependent kinase 4/cyclin D1T12355SwissTargetPrediction
P26358DNMT1DNA (cytosine-5)-methyltransferase 1 (by homology)T88304SEA
P32320CDACytidine deaminase (by homology)T79027SwissTargetPrediction and SEA
P00813ADAAdenosine deaminaseT03661SwissTargetPrediction and SEA
P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
P55263ADKAdenosine kinaseT91661SwissTargetPrediction and SEA
O60502OGABifunctional protein NCOATT19567SwissTargetPrediction
P11142HSPA8Heat shock cognate 71 kDa proteinT12817SwissTargetPrediction
P04406GAPDHGlyceraldehyde-3-phosphate dehydrogenase liverT39321SwissTargetPrediction and SEA
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SEA
P11021HSPA578 kDa glucose-regulated proteinT77594SwissTargetPrediction
O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SEA
P23526AHCYAdenosylhomocysteinaseT68698SwissTargetPrediction and SEA
P20839IMPDH1Inosine-5'-monophosphate dehydrogenase 1T40111SEA
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SEA
P19971TYMPThymidine phosphorylaseT59929SwissTargetPrediction and SEA
Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
P47900P2RY1Purinergic receptor P2Y1T67818SEA
P41231P2RY2Purinergic receptor P2Y2T93515SEA
Q15077P2RY6Pyrimidinergic receptor P2Y6T90782SEA
P63000RAC1Ras-related C3 botulinum toxin substrate 1T88752SwissTargetPrediction and SEA
P06730EIF4EEukaryotic translation initation factor (by homology)T31186SwissTargetPrediction
Q15910EZH2EZH2/SUZ12/EED/RBBP7/RBBP4T25265SEA
Q99873PRMT1Protein-arginine N-methyltransferase 1T16808SEA
Q96KQ7EHMT2Histone-lysine N-methyltransferase, H3 lysine-9 specific 3T53251SwissTargetPrediction and SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
P06865HEXABeta-hexosaminidase subunit alphaT63196SwissTargetPrediction
P07686HEXBBeta-N-acetyl-D-hexosaminidase-A/BT63197SwissTargetPrediction
P23919DTYMKThymidylate kinaseT94400SEA
Q9H9B1EHMT1Histone-lysine N-methyltransferase, H3 lysine-9 specific 5T39996SwissTargetPrediction and SEA
Q9UBC3DNMT3BDNA (cytosine-5)-methyltransferase 3BT65501SEA
Q15391P2RY14Purinergic receptor P2Y14T16555SEA
Q05823RNASELRNase LT25200SEA
P51575P2RX1P2X purinoceptor 1T69091SEA
P17707AMD1S-adenosylmethionine decarboxylase 1T55922SEA
Q8WTS6SETD7Histone-lysine N-methyltransferase SETD7T73184SwissTargetPrediction and SEA
P05231IL6Interleukin-6T32578SEA
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
Q07108CD69Early activation antigen CD69T48780SEA

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
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T14912DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q07820MCL1
T14912DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q07820MCL1
T14912DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q07820MCL1
T14912DI0252Melanoma[ICD-11: 2C30]Q07820MCL1
T14912DI0274Multiple myeloma[ICD-11: 2A83]Q07820MCL1
T14912DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q07820MCL1
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T31514DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P10253GAA
T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
T78198DI0167Gout[ICD-11: FA25]P00491PNP
T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP
T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
T30081DI0012Acute myeloid leukaemia[ICD-11: 2A60]P04183TK1
T30081DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P04183TK1
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T12355DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P24385CCND1
T88304DI0012Acute myeloid leukaemia[ICD-11: 2A60]P26358DNMT1
T88304DI0284Myelodysplastic syndrome[ICD-11: 2A37]P26358DNMT1
T88304DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P26358DNMT1
T79027DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P32320CDA
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
T19567DI0025Alzheimer disease[ICD-11: 8A20]O60502OGA
T19567DI0331Parkinsonism[ICD-11: 8A00]O60502OGA
T39321DI0279Muscular atrophy[ICD-11: 8B61]P04406GAPDH
T39321DI0280Muscular dystrophy[ICD-11: 8C70]P04406GAPDH
T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
T77594DI0252Melanoma[ICD-11: 2C30]P11021HSPA5
T77594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11021HSPA5
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
T59929DI0117Depression[ICD-11: 6A70-6A7Z]P19971TYMP
T87686DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q8TEK3DOT1L
T87686DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q8TEK3DOT1L
T87686DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q8TEK3DOT1L
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
T63196DI0242Lysosomal disease[ICD-11: 5C56]P06865HEXA
T63197DI0242Lysosomal disease[ICD-11: 5C56]P07686HEXB
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
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
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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