Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DMM8D3F)

• Drug Name: Theobromine Drug Info
• Synonyms: theobromine; 83-67-0; 3,7-Dimethylxanthine; Diurobromine; Teobromin; Theostene; Theosalvose; Santheose; Thesodate; Thesal; 3,7-dimethylpurine-2,6-dione; 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione; Theobromin; Xanthine, 3,7-dimethyl-; 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-; SC 15090; 2,6-Dihydroxy-3,7-dimethylpurine; Theobromine (natural); UNII-OBD445WZ5P; NSC 5039; 7-Dimethylxanthine; 2,6-Dihydroxy-3,7-dimethyl-purine; BRN 0016464; FEMA No. 3591; CCRIS 2350; HSDB 7332

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Approved	[1]

• Cross-matching ID:
  PubChem CID: 5429
  ChEBI ID: CHEBI:28946
  CAS Number: CAS 83-67-0
  TTD Drug ID: DMM8D3F
  INTEDE Drug ID: DR1574

Molecule-Related Drug Atlas

Drug(s) Metabolized By Cytochrome P450 1A2 (CYP1A2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Fluorouracil	DMUM7HZ	Adenocarcinoma	2D40	Approved	[3]
Dinoprostone	DMTYOPD	Medical abortion	JA00.1Z	Approved	[4]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[5]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[6]
Acetaminophen	DMUIE76	Allergic rhinitis	CA08.0	Approved	[7]
Imatinib	DM7RJXL	Acute lymphoblastic leukaemia	2A85	Approved	[8]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[9]
Oxaliplatin	DMQNWRD	Adenocarcinoma	2D40	Approved	[10]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[11]
Diclofenac	DMPIHLS	Chronic renal failure	GB61.Z	Approved	[12]

Drug(s) Metabolized By Cytochrome P450 2E1 (CYP2E1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Folic Acid	DMEMBJC	Colorectal carcinoma		Approved	[13]
Cisplatin	DMRHGI9	Adenocarcinoma	2D40	Approved	[14]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[15]
Acetaminophen	DMUIE76	Allergic rhinitis	CA08.0	Approved	[16]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[17]
Oxaliplatin	DMQNWRD	Adenocarcinoma	2D40	Approved	[10]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[18]
Estrone	DM5T6US	Acne vulgaris	ED80	Approved	[19]
Propofol	DMB4OLE	Anaesthesia	9A78.6	Approved	[20]
Ethanol	DMDRQZU	Chronic pain	MG30	Approved	[21]

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2E1 (CYP2E1)	DEVDYN7	CP2E1_HUMAN	Substrate	[2]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[2]

References

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• [2] Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism. Br J Clin Pharmacol. 1999 Mar;47(3):299-305.
• [3] Roles of cytochromes P450 1A2, 2A6, and 2C8 in 5-fluorouracil formation from tegafur, an anticancer prodrug, in human liver microsomes. Drug Metab Dispos. 2000 Dec;28(12):1457-63.
• [4] Effects of polyunsaturated fatty acids on prostaglandin synthesis and cyclooxygenase-mediated DNA adduct formation by heterocyclic aromatic amines in human adenocarcinoma colon cells. Mol Carcinog. 2004 Jul;40(3):180-8.
• [5] Endoxifen and other metabolites of tamoxifen inhibit human hydroxysteroid sulfotransferase 2A1 (hSULT2A1). Drug Metab Dispos. 2014 Nov;42(11):1843-50.
• [6] Cytochrome P450 1A2 (CYP1A2) activity and risk factors for breast cancer: a cross-sectional study. Breast Cancer Res. 2004;6(4):R352-65.
• [7] PharmGKB summary: pathways of acetaminophen metabolism at the therapeutic versus toxic doses. Pharmacogenet Genomics. 2015 Aug;25(8):416-26.
• [8] The effect of apigenin on pharmacokinetics of imatinib and its metabolite N-desmethyl imatinib in rats. Biomed Res Int. 2013;2013:789184.
• [9] Effects of morin on the pharmacokinetics of etoposide in rats. Biopharm Drug Dispos. 2007 Apr;28(3):151-6.
• [10] The influence of metabolic gene polymorphisms on urinary 1-hydroxypyrene concentrations in Chinese coke oven workers. Sci Total Environ. 2007 Aug 1;381(1-3):38-46.
• [11] Identification of P450 enzymes involved in metabolism of verapamil in humans. Naunyn Schmiedebergs Arch Pharmacol. 1993 Sep;348(3):332-7.
• [12] Metabolism and metabolic inhibition of xanthotoxol in human liver microsomes. Evid Based Complement Alternat Med. 2016;2016:5416509.
• [13] Chronic ethanol feeding and folate deficiency activate hepatic endoplasmic reticulum stress pathway in micropigs. Am J Physiol Gastrointest Liver Physiol. 2005 Jul;289(1):G54-63.
• [14] Cytochrome P450 2E1 null mice provide novel protection against cisplatin-induced nephrotoxicity and apoptosis. Kidney Int. 2003 May;63(5):1687-96.
• [15] Genotoxicity of tamoxifen, tamoxifen epoxide and toremifene in human lymphoblastoid cells containing human cytochrome P450s. Carcinogenesis. 1994 Jan;15(1):5-9.
• [16] Acetaminophen induced acute liver failure via oxidative stress and JNK activation: protective role of taurine by the suppression of cytochrome P450 2E1. Free Radic Res. 2010 Mar;44(3):340-55.
• [17] A study on the metabolism of etoposide and possible interactions with antitumor or supporting agents by human liver microsomes. J Pharmacol Exp Ther. 1998 Sep;286(3):1294-300.
• [18] Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
• [19] Novel metabolic pathway of estrone and 17beta-estradiol catalyzed by cytochrome P-450. Drug Metab Dispos. 2000 Feb;28(2):110-2.
• [20] Inhibition of cytochrome P450 2E1 by propofol in human and porcine liver microsomes. Biochem Pharmacol. 2002 Oct 1;64(7):1151-6.
• [21] CYP2E1 and clinical features in alcoholics. Neuropsychobiology. 2003;47(2):86-9.