Details of Metabolite

General Information of MET (ID: META00821)
Name Theophylline
Synonyms   Click to Show/Hide Synonyms of This Metabolite
1,3 Dimethylxanthine; 1,3-Dimethyl-7H-purine-2,6-dione; 1,3-Dimethylxanthine; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione; Accurbron; Acet-theocin; Aerobin; Aerolate; Aerolate III; Aerolate SR; Afonilum retard; Aminophylline; Anhydrous, theophylline; Aquaphyllin; Armophylline; Asbron; Asmax; Austyn; Bronchoparat; Bronkodyl; Bronkodyl SR; CT Arzneimittel brand OF theophylline sodium glycinate; CT, Theo von; CT-Arzneimittel brand OF theophylline sodium glycinate; Choledyl sa; Constant T; Constant-T; ConstantT; Diphyllin; Doraphyllin; Duraphyl; Dyspne-inhal; Elixex; Elixicon; Elixomin; Elixophyllin; Elixophyllin SR; Elixophylline; Euphylline; Euphylong; Fameasan brand OF theophylline sodium glycinate; Fujisawa brand OF theophylline sodium glycinate; Glycinate, theophylline sodium; Glycine theophyllinate; Labid; Lanophyllin; Liquophylline; Liquorice; Lodrane; Maphylline; Medaphyllin; Monospan; Mundipharma brand OF theophylline sodium glycinate; Nuelin; Nuelin s.a.; Optiphyllin; Parkophyllin; Pseudotheophylline; Quibron T SR; Quibron T-SR; Quibron TSR; Quibron t/sr; Quibron-t; Quibron-t/sr; Respbid; Slo phyllin; Slo-bid; Slo-phyllin; SloPhyllin; Sodium glycinate, theophylline; Solosin; Somophyllin T; Somophyllin-CRT; Somophyllin-DF; Somophyllin-T; SomophyllinT; Spophyllin retard; Sustaire; Synophylate; Synophylate-l.a. cenules; T-Phyl; Tefamin; Teofilina; Teofyllamin; Teolair; Theacitin; Theal tabl.; Theal tablets; Theo 24; Theo dur; Theo von CT; Theo-24; Theo-dur; Theo-dur-sprinkle; Theo24; Theobid; Theobid jr.; Theochron; Theocin; Theoclair-SR; Theoclear 80; Theoclear l.a.-130; Theoclear la; Theoclear-200; Theoclear-80; Theoconfin continuous; Theocontin; Theodel; Theodur; Theodur g; Theofol; Theograd; Theolair; Theolair-SR; Theolix; Theolixir; Theon; Theona p; Theonite; Theopek; Theophyl; Theophyl-225; Theophyl-SR; Theophyline; Theophyllin; Theophyllinate, glycine; Theophylline anhydrous; Theophylline sodium glycinate; Theophylline-SR; Theospan; Theostat; Theostat 80; Theovent; Uni-dur; Unifyl; Uniphyl; Uniphyllin; Uniphylline; Von CT, theo; Xanthium; Xantivent
Source Endogenous;Drug Metabolite;Food;Carcinogenic Potency;Drug;Toxins/Pollutant;Cosmetic;TCM Ingredients;Caffeine;Herbal Ingredients In-Vivo Metabolism
Structure Type   Purines and purine derivatives  (Click to Show/Hide the Complete Structure Type Hierarchy)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
PubChem CID
2153
HMDB ID
HMDB0001889
Formula
C7H8N4O2
Structure
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3D MOL 2D MOL
  Click to Show/Hide the Molecular/Functional Data (External Links/Property/Function) of This Metabolite
KEGG ID
C07130
DrugBank ID
DB00277
ChEBI ID
28177
FooDB ID
FDB000453
ChemSpider ID
2068
METLIN ID
1458
Physicochemical Properties Molecular Weight 180.16 Topological Polar Surface Area 69.3
XlogP N.A. Complexity 267
Heavy Atom Count 13 Rotatable Bond Count N.A.
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Function
Theophylline is a methylxanthine drug used in therapy for respiratory diseases such as chronic obstructive pulmonary disease (COPD) or asthma under a variety of brand names. As a member of the xanthine family, it bears structural and pharmacological similarity to caffeine. It is naturally found in black tea and green tea. A methyl xanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac, and central nervous system stimulant activities. Theophylline inhibits the 3',5'-cyclic nucleotide phosphodiesterase that degrades cyclic AMP (cAMP) thus potentiating the actions of agents that act through adenylate cyclase and cAMP.
Regulatory Network
Full List of Protein(s) Regulating This Metabolite
      Transcription factor (TF)
            R2R3-MYB (AN2) Click to Show/Hide the Full List of Regulating Pair(s):   1 Pair(s)
               Detailed Information Protein   Info click to show the details of this protein
               Regulating Pair Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of AN2
                      Induced Change Theophylline concentration: decrease (FC = 0.01)
                      Summary Introduced Variation         Induced Change 
                      Disease Status Healthy individual
                      Details It is reported that overexpression of AN2 leads to the decrease of theophylline levels compared with control group.
References
1 Comprehensive Influences of Overexpression of a MYB Transcriptor Regulating Anthocyanin Biosynthesis on Transcriptome and Metabolome of Tobacco Leaves. Int J Mol Sci. 2019 Oct 16;20(20):5123.

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