PCIDB

KNApSAcK Metabolite C00001509

Metabolite

KNApSAcK Entry

id C00001509
Name Theobromine
CAS RN 83-67-0
Standard 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)
Standard InChI (Main Layer) 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)

Cluster

Phytochemical cluster No. 12
KCF-S cluster No. 2266

Link

ChEMBL

By standard InChI CHEMBL1114
By standard InChI Main Layer CHEMBL1114

KEGG

By LinkDB C07480

CTD

By CAS RN D013805

Human Protein / Gene in interaction

13 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL1114 CHEMBL1741321 (1)
1 / 0
Q12809 Potassium voltage-gated channel subfamily H member 2 KCNH, Kv10-12.x (Ether-a-go-go) CHEMBL1114 CHEMBL1794573 (1)
2 / 2
Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Enzyme CHEMBL1114 CHEMBL1738600 (1)
0 / 0
P19793 Retinoic acid receptor RXR-alpha NR2B1 CHEMBL1114 CHEMBL1794371 (1)
0 / 0
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL1114 CHEMBL1741325 (1)
0 / 1
P83916 Chromobox protein homolog 1 Unclassified protein CHEMBL1114 CHEMBL1738610 (1)
0 / 0
O94782 Ubiquitin carboxyl-terminal hydrolase 1 Enzyme CHEMBL1114 CHEMBL1794467 (1)
0 / 0
P28482 Mitogen-activated protein kinase 1 Erk CHEMBL1114 CHEMBL1613808 (1)
0 / 0
P05177 Cytochrome P450 1A2 Cytochrome P450 1A2 CHEMBL1114 CHEMBL1741322 (1)
0 / 0
Q01453 Peripheral myelin protein 22 Unclassified protein CHEMBL1114 CHEMBL1614171 (1)
5 / 2
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL1114 CHEMBL1741323 (1)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL1114 CHEMBL1614108 (1) CHEMBL1613886 (1)
CHEMBL1741324 (1)
0 / 1
Q96KQ7 Histone-lysine N-methyltransferase EHMT2 Enzyme CHEMBL1114 CHEMBL1738442 (2)
0 / 0

CTD interaction (7)

compound gene gene name gene description interaction interaction type form reference
pmid
D013805 1544 CYP1A2
CP12
P3-450
P450(PA)
cytochrome P450, family 1, subfamily A, polypeptide 2 (EC:1.14.14.1) CYP1A2 protein results in increased chemical synthesis of Theobromine increases chemical synthesis
protein 1302044
D013805 1544 CYP1A2
CP12
P3-450
P450(PA)
cytochrome P450, family 1, subfamily A, polypeptide 2 (EC:1.14.14.1) CYP1A2 protein results in increased metabolism of Theobromine increases metabolic processing
protein 10215755
D013805 1544 CYP1A2
CP12
P3-450
P450(PA)
cytochrome P450, family 1, subfamily A, polypeptide 2 (EC:1.14.14.1) furafylline affects the reaction [CYP1A2 protein results in increased metabolism of Theobromine] affects reaction
/ increases metabolic processing
protein 10215755
D013805 1571 CYP2E1
CPE1
CYP2E
P450-J
P450C2E
cytochrome P450, family 2, subfamily E, polypeptide 1 (EC:1.14.13.n7) 4-nitrophenol inhibits the reaction [CYP2E1 protein results in increased metabolism of Theobromine] decreases reaction
/ increases metabolic processing
protein 10215755
D013805 1571 CYP2E1
CPE1
CYP2E
P450-J
P450C2E
cytochrome P450, family 2, subfamily E, polypeptide 1 (EC:1.14.13.n7) CYP2E1 protein results in increased chemical synthesis of Theobromine increases chemical synthesis
protein 1302044
D013805 1571 CYP2E1
CPE1
CYP2E
P450-J
P450C2E
cytochrome P450, family 2, subfamily E, polypeptide 1 (EC:1.14.13.n7) CYP2E1 protein results in increased metabolism of Theobromine increases metabolic processing
protein 10215755
D013805 1571 CYP2E1
CPE1
CYP2E
P450-J
P450C2E
cytochrome P450, family 2, subfamily E, polypeptide 1 (EC:1.14.13.n7) Ditiocarb inhibits the reaction [CYP2E1 protein results in increased metabolism of Theobromine] decreases reaction
/ increases metabolic processing
protein 10215755

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (9)

OMIM preferred title UniProt
#118300 Charcot-marie-tooth disease and deafness Q01453
#118220 Charcot-marie-tooth disease, demyelinating, type 1a; cmt1a Q01453
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#139393 Guillain-barre syndrome, familial; gbs Q01453
#145900 Hypertrophic neuropathy of dejerine-sottas Q01453
#613688 Long qt syndrome 2; lqt2 Q12809
#162500 Neuropathy, hereditary, with liability to pressure palsies; hnpp Q01453
#609620 Short qt syndrome 1; sqt1 Q12809

KEGG DISEASE (7)

KEGG disease name UniProt
H00036 Osteosarcoma P08684 (marker)
H01205 Coumarin resistance P11712 (related)
H01171 Poor drug metabolism (PM) P33261 (related)
H00264 Charcot-Marie-Tooth disease (CMT) Q01453 (related)
H01296 Hereditary neuropathy with liability to pressure palsies (HNPP) Q01453 (related)
H00720 Long QT syndrome Q12809 (related)
H00725 Short QT syndrome Q12809 (related)

Diseases related to CTD interactions

1 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D011230 D013805 Precancerous Conditions marker/mechanism
7821871