Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:14 UTC |
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Update date | 2019-11-26 02:57:00 UTC |
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Primary ID | FDB002100 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Caffeine |
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Description | Caffeine, also known as coffein or mateina, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Caffeine is an extremely weak basic (essentially neutral) compound (based on its pKa). Caffeine is a bitter and odorless tasting compound. Caffeine is found, on average, in the highest concentration within a few different foods, such as arabica coffee, coffee, and tea and in a lower concentration in energy drinks, ice cream cones, and other candies. Caffeine has also been detected, but not quantified in, several different foods, such as longans, cornbread, whiskies, american shad, and highbush blueberries. This could make caffeine a potential biomarker for the consumption of these foods. Caffeine is a potentially toxic compound. |
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CAS Number | 58-08-2 |
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Structure | |
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Synonyms | Synonym | Source |
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1,3,7-Trimethyl-2,6-dioxopurine | ChEBI | 1,3,7-Trimethylpurine-2,6-dione | ChEBI | 1,3,7-Trimethylxanthine | ChEBI | 1-Methyltheobromine | ChEBI | 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion | ChEBI | 7-Methyltheophylline | ChEBI | Anhydrous caffeine | ChEBI | Cafeina | ChEBI | Cafeine | ChEBI | Coffein | ChEBI | Guaranine | ChEBI | Koffein | ChEBI | Mateina | ChEBI | Methyltheobromine | ChEBI | Teina | ChEBI | Thein | ChEBI | Theine | ChEBI | Respia | Kegg | 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione | HMDB | 1-Methyl-theobromine | HMDB | 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione | HMDB | 7-Methyl theophylline | HMDB | Anhydrous caffeine (JP15) | HMDB | Hycomine | HMDB | Lanorinal | HMDB | Methyltheobromide | HMDB | Methylxanthine theophylline | HMDB | Monohydrate caffeine | HMDB | Propoxyphene | HMDB | Merck dura brand OF caffeine | HMDB | Thompson brand 1 OF caffeine | HMDB | Bristol-myers squibb brand OF caffeine | HMDB | Caffedrine | HMDB | Dexitac | HMDB | Percoffedrinol N | HMDB | Pierre fabre brand OF caffeine | HMDB | Republic drug brand OF caffeine | HMDB | Thompson brand 2 OF caffeine | HMDB | Vivarin | HMDB | Coffeinum N | HMDB | Coffeinum purrum | HMDB | Durvitan | HMDB | GlaxoSmithKline brand OF caffeine | HMDB | No doz | HMDB | Percutaféine | HMDB | Quick-pep | HMDB | Seid brand OF caffeine | HMDB | Berlin-chemie brand OF caffeine | HMDB | Passauer brand OF caffeine | HMDB | Quick pep | HMDB | QuickPep | HMDB | 1,3,7-Trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine | biospider | 3,7-dihydro-1,3,7-Trimethyl-1H-purin-2,6-dion | ChEBI | 3,7-dihydro-1,3,7-Trimethyl-1H-purine-2,6-dione | HMDB | 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 9CI | db_source | Anhydrous caffeine (jp15) | HMDB | Caffein | biospider | Cafipel | db_source | Coffeine | db_source | FEMA 2224 | db_source |
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Predicted Properties | |
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Chemical Formula | C8H10N4O2 |
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IUPAC name | 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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InChI Identifier | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
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InChI Key | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
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Isomeric SMILES | CN1C=NC2=C1C(=O)N(C)C(=O)N2C |
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Average Molecular Weight | 194.1906 |
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Monoisotopic Molecular Weight | 194.080375584 |
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Classification |
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Description | Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | Xanthines |
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Alternative Parents | |
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Substituents | - Xanthine
- Purinone
- 6-oxopurine
- Alkaloid or derivatives
- Pyrimidone
- Pyrimidine
- N-substituted imidazole
- Heteroaromatic compound
- Vinylogous amide
- Imidazole
- Azole
- Urea
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Indirect biological role: Environmental role: Industrial application: Biological role: |
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Foods | Cocoa and cocoa products Beverages: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 49.48%; H 5.19%; N 28.85%; O 16.48% | DFC |
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Melting Point | Mp 236° (phase transition at 141°) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 21.6 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | -0.07 | HANSCH,C ET AL. (1995) |
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Experimental pKa | 10.4 | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-052f-8900000000-68b5e9aa3404fb3d8d3a | 2014-09-20 | View Spectrum | GC-MS | Caffeine, 0 TMS, GC-MS Spectrum | splash10-0536-3900000000-a9e112713ffae6dabdaa | Spectrum | GC-MS | Caffeine, 0 TMS, GC-MS Spectrum | splash10-0536-2900000000-8cdcd005b2e7622a02a3 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-052f-0900000000-f1084acfddb240696073 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-05nf-6900000000-8670a644cee5d9de78d4 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0536-3900000000-4430852b279a72e34822 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0006-0900000000-51898e93480e848d7da1 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0002-0900000000-2aed5d425b6a95add5db | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0a4l-4900000000-3ff72dace6687d242f1f | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0006-1900000000-2ba1fae6e27c7b836984 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0002-0900000000-fd859aeb416e320d6379 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0536-3900000000-a9e112713ffae6dabdaa | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0536-2900000000-8cdcd005b2e7622a02a3 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-052f-0900000000-f1084acfddb240696073 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-05nf-6900000000-8670a644cee5d9de78d4 | Spectrum | GC-MS | Caffeine, non-derivatized, GC-MS Spectrum | splash10-0536-3900000000-4430852b279a72e34822 | Spectrum | Predicted GC-MS | Caffeine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052r-0900000000-41f36d541d34d2088964 | Spectrum | Predicted GC-MS | Caffeine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0006-0900000000-447fc72b2c709e2e18a9 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000i-1900000000-5e3b29de16ad91c79fe0 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0006-9100000000-d6f6c52ac36c8f25a500 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-0006-0900000000-cddd24399d942b1ac97c | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - CI-B (Unknown) , Positive | splash10-0002-0900000000-2aed5d425b6a95add5db | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive | splash10-0a4l-4900000000-3ff72dace6687d242f1f | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positive | splash10-0006-1900000000-2ba1fae6e27c7b836984 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-60) , Positive | splash10-0002-0900000000-63b9ef42a3e8d59e9997 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-0002-0900000000-185b3d97d8857a0f269d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-0002-0900000000-f8a0c0dd9f5c4a272eaf | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-000i-1900000000-dd8e35226d0704aa657d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-01x9-9800000000-70e3b0eb52481c39d191 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-001l-9100000000-6d428a5571beb0e3fed4 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0002-0900000000-98bec16f898808c3de68 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive | splash10-0002-0900000000-b112e4e059e1ecf98c5f | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - DI-ESI-qTof , Positive | splash10-00dr-0900000000-42c6f8fc7b924e9c64f3 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-000i-4900000000-a60a480f1340558740a2 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0900000000-695d910d49fc0beb1d54 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0002-0900000000-094879886a2e72bf0c56 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0002-0900000000-fa38c865089a3a05f287 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000b-0900000000-0e82732a924c974dd0c8 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0900000000-bfc94c8091471847482b | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-1900000000-c8fcf16986c494898203 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-3900000000-9569e0552abb7ebd145a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0002-0900000000-3a924abd44877050c1c9 | 2017-09-14 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 2424 |
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ChEMBL ID | CHEMBL113 |
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KEGG Compound ID | C07481 |
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Pubchem Compound ID | 2519 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27732 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB00201 |
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HMDB ID | HMDB01847 |
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CRC / DFC (Dictionary of Food Compounds) ID | CFJ89-C:CFJ89-C |
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EAFUS ID | 441 |
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Dr. Duke ID | CAFFEINE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001492 |
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HET ID | CFF |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1014161 |
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SuperScent ID | Not Available |
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Wikipedia ID | Caffeine |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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(+)-inotropic | | | DUKE | adenosine antagonist | 48706 | Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances. | DUKE | analeptic | 35337 | Any drug that enhances the activity of the central nervous system. | DUKE | analgesic | 35480 | An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. | DUKE | anti apneic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti apoptotic | | | DUKE | anti asthmatic | 49167 | A drug used to treat asthma. | DUKE | anti carcinogenic | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti cariogenic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti dermatitic | 50177 | A drug used to treat or prevent skin disorders or for the routine care of skin. | DUKE | anti emetic | 50919 | A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors. | DUKE | anti feedant | | | DUKE | anti flu | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti herpetic | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti hypotensive | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti narcotic | | | DUKE | anti obesity | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | antioxidant | 22586 | A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. | DUKE | anti rhinitic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti serotonergic | 48278 | | DUKE | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti vaccinia | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | apoptotic | | | DUKE | arrhythmigenic | 38070 | A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. | DUKE | cAMP-phosphodiesterase inhibitor | 23924 | A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. | DUKE | cancer preventive | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | cardiotonic | 38070 | A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. | DUKE | catabolic | | | DUKE | cGMP-phosphodiesterase inhibitor | 23924 | A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. | DUKE | choleretic | | | DUKE | central nervous system stimulant | 35470 | A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system. | DUKE | coronarydilator | | | DUKE | diuretic | 35498 | An agent that promotes the excretion of urine through its effects on kidney function. | DUKE | energizer | | | DUKE | ergotamine enhancer | | | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | herbicide | 24527 | A substance used to destroy plant pests. | DUKE | hypertensive | | | DUKE | hypoglycemic | 35526 | A drug which lowers the blood glucose level. | DUKE | insecticide | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | lypolytic | | | DUKE | myorelaxant | | | DUKE | neurotoxic | 50910 | A poison that interferes with the functions of the nervous system. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | phosphodiesterase inhibitor | 23924 | A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. | DUKE | pyrogenic | | | DUKE | respirastimulant | | | DUKE | spasmogenic | | | DUKE | stimulant | | | DUKE | tachycardic | 38070 | A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. | DUKE | teratogenic | 50905 | A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect. | DUKE | topoisomerase-II inhibitor | 50750 | A topoisomerase inhibitor that inhibits DNA topoisomerase (ATP-hydrolysing), EC 5.99.1.3 (topoisomerase II), which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands. | DUKE | topoisomerase-I inhibitor | 50276 | A topoisomerase inhibitor that inhibits the bacterial enzymes of the DNA topoisomerases, Type I class (EC 5.99.1.2) that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA. | DUKE | vasodilator | 35620 | A drug used to cause dilation of the blood vessels. | DUKE | serine/threonine kinase inhibitor | 50925 | An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine. | CHEBI | psychotropic | 35471 | A loosely defined grouping of drugs that have effects on psychological function. | CHEBI |
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Enzymes | Name | Gene Name | UniProt ID |
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Cytochrome P450, family 1, subfamily A, polypeptide 1 | CYP1A1 | A0N0X8 | Cytochrome P450 2D6 | CYP2D6 | Q6NWU0 | Adenosine receptor A1 | ADORA1 | P30542 | Adenosine receptor A2a | ADORA2A | P29274 |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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odorless |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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