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Record Information
Version1.0
Creation Date2019-07-14 16:35:36 UTC
Last Updated2019-10-01 21:41:01 UTC
CypComp IDCC01901
Compound Information
NameCaffeine
Structure ImageRyyvlzvuvijvgh uhfffaoysa n
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
PubChem ID2519
CypCompound Information
SetCypBoM Training Set
Bonds of Metabolism (BoMs)
CYP1A2CYP2A6CYP2B6CYP2C8CYP2C9CYP2C19CYP2D6CYP2E1CYP3A4
  • <14,5;Cleavage;R1>
  • <14,H;Oxidation;R1>
  • <12,3;Cleavage;R2>
  • <12,H;Oxidation;R2>
  • <13,4;Cleavage;R3>
  • <13,H;Oxidation;R3>
  • <11,H;Hydroxylation;R4>
  • Not Available
  • Not Available
  • <13,4;Cleavage;R1>
  • <13,H;Oxidation;R1>
  • <11,H;Hydroxyaltion;R2>
  • <13,4;Cleavage;R1>
  • <13,H;Oxidation;R1>
  • <11,H;Hydroxyaltion;R2>
  • Not Available
  • <14,5;Cleavage;R1>
  • <14,H;Oxidation;R1>
  • <12,3;Cleavage;R2>
  • <12,H;Oxidation;R2>
  • <13,4;Cleavage;R3>
  • <13,H;Oxidation;R3>
  • <11,H;Hydroxylation;R4>
  • <13,4;Cleavage;R1>
  • <13,H;Oxidation;R1>
  • <12,3;Cleavage;R2>
  • <12,H;Oxidation;R2>
  • <11,H;Hydroxylation;R1>
  • <13,4;Cleavage;R2>
  • <13,H;Oxidation;R2>
References
  1. Lang DH, Rettie AE: In vitro evaluation of potential in vivo probes for human flavin-containing monooxygenase (FMO): metabolism of benzydamine and caffeine by FMO and P450 isoforms. Br J Clin Pharmacol. 2000 Oct;50(4):311-4. doi: 10.1046/j.1365-2125.2000.00265.x. [PubMed:11012553 ]
  2. Ha HR, Chen J, Krahenbuhl S, Follath F: Biotransformation of caffeine by cDNA-expressed human cytochromes P-450. Eur J Clin Pharmacol. 1996;49(4):309-15. [PubMed:8857078 ]
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