The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016
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Preferred Name

theobromine
Synonyms

C7H8N4O2

3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

Theobromin

theobromine

Theobromine

3,7-dimethylxanthine

THEOBROMINE

3,7-dimethylpurine-2,6-dione

3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
ID

http://purl.obolibrary.org/obo/CHEBI_28946
AHFScode

92:02.00*
altId

CHEBI:39914

CHEBI:9521

CHEBI:26939
ATCCode

C03BD01

R03DA07
blocks

http://purl.obolibrary.org/obo/dinto_3607

http://purl.obolibrary.org/obo/dinto_0932
CASRN

83-67-0
DBname

theobromine
Definition

A dimethylxanthine having the two methyl groups located at positions 3 and 7.
has pharmacological target

http://purl.obolibrary.org/obo/dinto_3607

http://purl.obolibrary.org/obo/dinto_0932
has role

http://purl.obolibrary.org/obo/CHEBI_26619

http://purl.obolibrary.org/obo/CHEBI_71232

http://purl.obolibrary.org/obo/CHEBI_35620

http://purl.obolibrary.org/obo/CHEBI_35523
InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey

InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
inhibits

http://purl.obolibrary.org/obo/dinto_0074
is metabolised by

http://purl.obolibrary.org/obo/dinto_2651

http://purl.obolibrary.org/obo/dinto_0293
label

theobromine
prefixIRI

obo2:CHEBI_28946
prefLabel

theobromine
SMILES

Cn1cnc2n(C)c(=O)[nH]c(=O)c12

CN1C=NC2=C1C(=O)NC(=O)N2C
Synonym

C7H8N4O2

3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

Theobromin

theobromine

Theobromine

3,7-dimethylxanthine

THEOBROMINE

3,7-dimethylpurine-2,6-dione

3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
xref

CiteXplore:18964243

MetaCyc:3-7-DIMETHYLXANTHINE

DrugBank:DB01412

HMDB:HMDB02825

ChemSpider:5236

Drugs Product Database (DPD):2236220

PharmGKB:PA451646

CiteXplore:21871761

ChEBI:28946

Wikipedia:http://en.wikipedia.org/wiki/Theobromine

Reaxys:16464

NIST Chemistry WebBook:83-67-0

Wikipedia:Theobromine

KEGG COMPOUND:C07480

Gmelin:143367

CiteXplore:16979558

CiteXplore:23094271

ChEMBL:255584

CiteXplore:19018565

Beilstein:16464

CiteXplore:23236361

CiteXplore:21839757

CiteXplore:9468592

CiteXplore:22770225

PDBeChem:37T

CiteXplore:11600064

PubChem Substance:46508574

CiteXplore:18632476

CiteXplore:10456233

PubChem Compound:5429

CiteXplore:22824731

CiteXplore:22866022

CASRN:83-67-0

CiteXplore:22751681
subClassOf

http://purl.obolibrary.org/obo/dinto_000055
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http://purl.obolibrary.org/obo/CHEBI_28946 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 FOODON SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 EFO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 CDNO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 PDRO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 CCONT SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 HSPO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 BERO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 BIOMODELS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 FOBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 DRON SAME_URI
http://purl.obolibrary.org/obo/CHEBI_28946 GO-PLUS LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 FOODON LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 EFO LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 CDNO LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 PDRO LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 CCONT LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 HSPO LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 BERO LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 BIOMODELS LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 FOBI LOOM
http://purl.obolibrary.org/obo/CHEBI_28946 DRON LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/75371004 SNOMEDCT LOOM
http://purl.bioontology.org/ontology/NDDF/000611 NDDF LOOM
http://purl.bioontology.org/ontology/RXNORM/10437 RXNORM LOOM
http://purl.bioontology.org/ontology/ATC/C03BD01 ATC LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.132.960.651 RH-MESH LOOM
http://www.drugbank.ca/drugs/DB01412 FTC LOOM
http://purl.bioontology.org/ontology/SNMI/C-30333 SNMI LOOM
http://www.phoc.org.cn/pmo/class/PMO_00017862 PMAPP-PMO LOOM
http://purl.bioontology.org/ontology/RCD/Ub09a RCD LOOM
http://purl.bioontology.org/ontology/MESH/D013805 MESH LOOM
http://purl.bioontology.org/ontology/LNC/LP18053-6 LOINC LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0039763 OCHV LOOM
http://localhost/plosthes.2017-1#9475 PLOSTHES LOOM
https://go.drugbank.com/drugs/DB01412 MDM LOOM
http://purl.obolibrary.org/obo/MESH_D013805 BERO LOOM
http://purl.bioontology.org/ontology/LNC/MTHU003047 LOINC LOOM
http://purl.bioontology.org/ontology/VANDF/4019132 VANDF LOOM
http://purl.obolibrary.org/obo/NCIT_C87684 BERO LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D013805 RH-MESH LOOM
http://stirdf.jst.go.jp/id/200907053531307301 IOBC LOOM
http://www.co-ode.org/ontologies/galen#Theobromine GALEN LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C87684 NCIT LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000147383 NDFRT LOOM
http://purl.jp/bio/4/id/200906040767254405 IOBC LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.438.759.758.824.651 RH-MESH LOOM
http://purl.bioontology.org/ontology/ATC/R03DA07 ATC LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#12156 OCHV LOOM
http://purl.bioontology.org/ontology/CSP/2503-3844 CRISP LOOM
https://www.fns-cloud.eu/foodComponents/FNS_H_0000003459 FNS-H LOOM
http://purl.obolibrary.org/obo/OMIT_0014658 OMIT LOOM
http://id.nlm.nih.gov/mesh/D013805 MDM LOOM