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CHEBI:28177 - theophylline
| Formula | C7H8N4O2 |
| Net Charge | 0 |
| Average Mass | 180.167 |
| Monoisotopic Mass | 180.06473 |
| SMILES | Cn1c(=O)c2ncnc2n(C)c1=O |
| InChI | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| InChIKey | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Citrus limon (ncbitaxon:2708) | - | DOI (10.1016/S0031-9422(99)00119-3) | |
| Citrus maxima (ncbitaxon:37334) | - | DOI (10.1016/S0031-9422(99)00119-3) | |
| Citrus x paradisi (ncbitaxon:37656) | - | DOI (10.1016/S0031-9422(99)00119-3) | |
| Homo sapiens (ncbitaxon:9606) | blood serum (BTO:0000133) | MetaboLights (MTBLS90) |
| Roles Classification |
|---|
| Biological Roles: | immunomodulator Biologically active substance whose activity affects or plays a role in the functioning of the immune system. fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples. EC 3.1.4.* (phosphoric diester hydrolase) inhibitor An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of a phosphoric diester hydrolase (EC 3.1.4.*). adenosine receptor antagonist An antagonist at any adenosine receptor. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Applications: | bronchodilator agent An agent that causes an increase in the expansion of a bronchus or bronchial tubes. anti-inflammatory agent Any compound that has anti-inflammatory effects. immunomodulator Biologically active substance whose activity affects or plays a role in the functioning of the immune system. vasodilator agent A drug used to cause dilation of the blood vessels. anti-asthmatic drug A drug used to treat asthma. muscle relaxant A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| theophylline (CHEBI:28177) has role adenosine receptor antagonist (CHEBI:71232) |
| theophylline (CHEBI:28177) has role anti-asthmatic drug (CHEBI:49167) |
| theophylline (CHEBI:28177) has role anti-inflammatory agent (CHEBI:67079) |
| theophylline (CHEBI:28177) has role bronchodilator agent (CHEBI:35523) |
| theophylline (CHEBI:28177) has role drug metabolite (CHEBI:49103) |
| theophylline (CHEBI:28177) has role EC 3.1.4.* (phosphoric diester hydrolase) inhibitor (CHEBI:50218) |
| theophylline (CHEBI:28177) has role fungal metabolite (CHEBI:76946) |
| theophylline (CHEBI:28177) has role human blood serum metabolite (CHEBI:85234) |
| theophylline (CHEBI:28177) has role immunomodulator (CHEBI:50846) |
| theophylline (CHEBI:28177) has role muscle relaxant (CHEBI:51371) |
| theophylline (CHEBI:28177) has role vasodilator agent (CHEBI:35620) |
| theophylline (CHEBI:28177) is a dimethylxanthine (CHEBI:23818) |
| Incoming Relation(s) |
| aminophylline (CHEBI:2659) has part theophylline (CHEBI:28177) |
| IUPAC Name |
|---|
| 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Synonyms | Source |
|---|---|
| 1,3-dimethyl-7H-purine-2,6-dione | IUPHAR |
| 1,3-Dimethylxanthine | KEGG COMPOUND |
| Theophyllin | ChemIDplus |
| Theophylline | KEGG COMPOUND |
| THEOPHYLLINE | PDBeChem |
| théophylline | ChEBI |
| Brand Names | Source |
|---|---|
| Elixophyllin | KEGG DRUG |
| Respbid | ChemIDplus |
| Theo-Dur | ChemIDplus |
| Theolair | KEGG DRUG |
| Uniphyl | KEGG DRUG |
| UniProt Name | Source |
|---|---|
| theophylline | UniProt |
| Manual Xrefs | Databases |
|---|---|
| 1801 | VSDB |
| 2620 | DrugCentral |
| C00001510 | KNApSAcK |
| C07130 | KEGG COMPOUND |
| CPD-12479 | MetaCyc |
| D00371 | KEGG DRUG |
| DB00277 | DrugBank |
| HMDB0001889 | HMDB |
| TEP | PDBeChem |
| Theophylline | Wikipedia |
| Citations |
|---|