7-Methylguanine



Compound IDCDAMM00255
Common name7-Methylguanine
IUPAC name2-amino-7-methyl-1H-purin-6-one
Molecular formulaC6H7N5O

Experimental data

Retention time11.842
Adduct[M+H]+
Actual mz166.074
Theoretical mz166.072
Error11.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.92

Identifiers and class information

Inchi keyOXGUCUVFOIWWQJ-HQBVPOQASA-N
SmilesCN1C=NC2=C1C(=O)NC(=N2)N
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Tribulus terrestris L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)165.154
    Computed dipole moment(dipole)3.28
    Total solvent accessible surface area (SASA)347.688
    Hydrophobic component of SASA (FOSA)82.415
    Hydrophilic component of SASA (FISA)193.439
    Pie component of the SASA (PISA)71.833
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)538.291
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)5.5
    Free energy of solvation of dipole (dip^2/V)0.0199883
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0273989
    Globularity descriptor (glob)0.920421
    Predicted polarizability in cubic angstroms (QPpolrz)15.432
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.849
    Predicted octanol/gas partition coefficient (QPlogPoct)12.475
    Predicted water/gas partition coefficient (QPlogPw)11.951
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.455
    Predicted aqueous solubility (QPlogS)-1.612
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.366
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.162
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)145.049
    Predicted brain/blood partition coefficient (QPlogBB)-1.019
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)61.383
    Predicted skin permeability, log Kp (QPlogKp)-4.736
    PM3 calculated ionization potential (IP(ev))8.505
    PM3 calculated electron affinity (EA(eV))0.15
    Number of likely metabolic reactions (#metab)0
    Prediction of binding to human serum albumin (QPlogKhsa)-0.699
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)62.968
    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)97.355
    Number of nitrogen and oxygen atoms (#NandO)6
    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
    P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
    P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
    P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
    Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
    P04818TYMSThymidylate synthase (by homology)T98397SEA
    P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
    P41594GRM5Metabotropic glutamate receptor 5T99347SwissTargetPrediction
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    Q02083NAAAN-acylsphingosine-amidohydrolase (by homology)T78326SwissTargetPrediction
    Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
    P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
    Q9Y2T3GDAGuanine deaminaseT92460SEA
    P00491PNPPurine nucleoside phosphorylaseT78198SwissTargetPrediction and SEA
    P04183TK1Thymidine kinase, cytosolicT30081SwissTargetPrediction and SEA
    P45983MAPK8c-Jun N-terminal kinase 1T40097SwissTargetPrediction
    P53779MAPK10c-Jun N-terminal kinase 3T85421SwissTargetPrediction
    P06746POLBDNA polymerase beta (by homology)T06958SEA
    P04626ERBB2Receptor protein-tyrosine kinase erbB-2T14597SwissTargetPrediction
    O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
    P36888FLT3Tyrosine-protein kinase receptor FLT3T74312SwissTargetPrediction
    P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
    O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
    P27815PDE4APhosphodiesterase 4AT61744SwissTargetPrediction
    P47989XDHXanthine dehydrogenaseT40954SEA
    P53582METAP1Methionine aminopeptidase 1T42337SwissTargetPrediction
    O95551TDP2Tyrosyl-DNA phosphodiesterase 2T04696SwissTargetPrediction

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
    T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
    T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
    T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
    T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
    T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
    T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
    T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
    T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
    T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
    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
    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
    T99347DI0152Fragile X chromosome[ICD-11: LD55]P41594GRM5
    T99347DI0331Parkinsonism[ICD-11: 8A00]P41594GRM5
    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
    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
    T30081DI0012Acute myeloid leukaemia[ICD-11: 2A60]P04183TK1
    T30081DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P04183TK1
    T40097DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45983MAPK8
    T85421DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]P53779MAPK10
    T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
    T14597DI0062Breast cancer[ICD-11: 2C60-2C6Y]P04626ERBB2
    T14597DI0238Lung cancer[ICD-11: 2C25]P04626ERBB2
    T14597DI0346Prostate cancer[ICD-11: 2C82]P04626ERBB2
    T62449DI0027Anal cancer[ICD-11: 2C00]O14757CHEK1
    T62449DI0172Head and neck cancer[ICD-11: 2D42]O14757CHEK1
    T62449DI0183Hodgkin lymphoma[ICD-11: 2B30]O14757CHEK1
    T62449DI0238Lung cancer[ICD-11: 2C25]O14757CHEK1
    T62449DI0241Lymphoma[ICD-11: 2A80-2A86]O14757CHEK1
    T62449DI0321Ovarian cancer[ICD-11: 2C73]O14757CHEK1
    T62449DI0326Pancreatic cancer[ICD-11: 2C10]O14757CHEK1
    T62449DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14757CHEK1
    T74312DI0012Acute myeloid leukaemia[ICD-11: 2A60]P36888FLT3
    T74312DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P36888FLT3
    T74312DI0095Colorectal cancer[ICD-11: 2B91]P36888FLT3
    T74312DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P36888FLT3
    T74312DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P36888FLT3
    T74312DI0248Mastocytosis[ICD-11: 2A21]P36888FLT3
    T74312DI0250Mature B-cell lymphoma[ICD-11: 2A85]P36888FLT3
    T74312DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P36888FLT3
    T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
    T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
    T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
    T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
    T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
    T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
    T61744DI0037Asthma[ICD-11: CA23]P27815PDE4A
    T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
    T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH

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