General
Preferred name
THEOBROMINE
Synonyms
Sodium salicylate and theobromine ()
3,7-dimethylxanthine ()
3, 7-Dimethylxanthine ()
PMID28870136-Compound-50 ()
Theobromine ()
Theobromine-d6 ()
SC-15090 ()
Xantheose ()
Theosalvose ()
Diurobromine ()
NSC-5039 ()
Santheose ()
Theobromine(20%) ()
FEMA NO. 3591 ()
Theobrominum ()
THEOBROMINE SODIUM SALICYLATE ()
Theophylline sodium acetate ()
THEOBROMINE SODIUM ACETATE ()
Theosalicin ()
Calcium diuretin ()
THEOBROMINE CALCIUM SALICYLATE ()
P&D ID
PD001655
CAS
83-67-0
117490-40-1
Tags
available
natural product
drug
drug candidate
Drug indication
Asthma
Drug Status
investigational
approved
Max Phase
3.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Weak adenosine receptor antagonist; weak phosphodiesterase ;inhibitor; diuretic; smooth muscle relaxant (LOPAC library)
Compound Sets
18
AdooQ Bioactive Compound Library
A10925
Cayman Chemical Bioactives
21745
9003565
ChEMBL Drugs
CHEMBL1114
CHEMBL2107523
CHEMBL2106653
CHEMBL2107522
Drug Repurposing Hub
DrugBank
DB01412
DrugCentral
2618
DrugCentral Approved Drugs
2618
DrugMAP
DM42OYU
DMM8D3F
DrugMAP Approved Drugs
DMM8D3F
Enamine BioReference Compounds
Ki Database
3,7-dimethylxanthine
LOPAC library
MedChem Express Bioactive Compound Library
HY-N0138
NPC Screening Collection
Prestwick Chemical Library
ReFrame library
TargetMol Bioactive Compound Library
T0625
The Spectrum Collection
External IDs
62
Properties
(calculated by RDKit )
Molecular Weight
180.06
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
1
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
-1.04
TPSA
72.68
Fraction CSP3
0.29
Chiral centers
0.0
Largest ring
6.0
QED
0.56
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Selectivity
A1 > A2
Pathway
Metabolism
Neuroscience
GPCR/G protein
Metabolic Enzyme/Protease
Target
Adenosine Receptor
PDE
ADORA1, ADORA2A, PDE4B
Endogenous Metabolite
MOA
phosphodiesterase inhibitor
Source data