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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2023-02-21 17:18:20 UTC

HMDB ID

HMDB0014962

Secondary Accession Numbers

HMDB14962

Metabolite Identification

Common Name

Enprofylline

Description

Enprofylline, also known as 3-propylxanthine or enprofilina, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Enprofylline is a drug which is used in the management of symptoms of asthma. also used in the treatment of peripheral vascular diseases and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. Enprofylline is an extremely weak basic (essentially neutral) compound (based on its pKa). Xanthine bearing a propyl substituent at position 3.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

824
  Mrv0541 02231215022D          

 14 15  0  0  0  0            999 V2000
    1.6500   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014962

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1C2=C(NC=N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

> <INCHI_KEY>
SIQPXVQCUCHWDI-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O2

> <MOLECULAR_WEIGHT>
194.1906

> <EXACT_MASS>
194.080375584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.71586644756676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.11366737333333343

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.888277633462968

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.83265882650006

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7668985196988481

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
49.310399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enprofylline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 824                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080  -0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.748   4.235   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.748  -0.385   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       4.414   1.925   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       8.538   2.394   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       8.538  -0.084   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.437   1.155   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    7    8   11                                                  
CONECT    4   11   12                                                       
CONECT    5   10   14                                                       
CONECT    6    8   14                                                       
CONECT    7    3    9                                                       
CONECT    8    3    6   10                                                  
CONECT    9    7   13                                                       
CONECT   10    5    8   12                                                  
CONECT   11    1    3    4                                                  
CONECT   12    2    4   10                                                  
CONECT   13    9                                                            
CONECT   14    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,7-Dihydro-3-propyl-1H-purine-2,6-dione	ChEBI
3-N-Propylxanthine	ChEBI
3-Propyl-3,7-dihydro-purine-2,6-dione	ChEBI
3-Propylxanthine	ChEBI
Enprofilina	ChEBI
Enprofyllinum	ChEBI

Chemical Formula

C₈H₁₀N₄O₂

Average Molecular Weight

194.1906

Monoisotopic Molecular Weight

194.080375584

IUPAC Name

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

Traditional Name

enprofylline

CAS Registry Number

41078-02-8

SMILES

CCCN1C2=C(NC=N2)C(=O)NC1=O

InChI Identifier

InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

InChI Key

SIQPXVQCUCHWDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:126237 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0014962)
Membrane (HMDB: HMDB0014962)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	287 - 289 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.68 g/L	Not Available
LogP	-0.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.68 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-0.11	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.31 m³·mol⁻¹	ChemAxon
Polarizability	18.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.24	31661259
DarkChem	[M-H]-	142.319	31661259
DeepCCS	[M+H]+	137.202	30932474
DeepCCS	[M-H]-	133.374	30932474
DeepCCS	[M-2H]-	171.065	30932474
DeepCCS	[M+Na]+	146.604	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	141.8	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	142.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enprofylline	CCCN1C2=C(NC=N2)C(=O)NC1=O	2761.2	Standard polar	33892256
Enprofylline	CCCN1C2=C(NC=N2)C(=O)NC1=O	2047.7	Standard non polar	33892256
Enprofylline	CCCN1C2=C(NC=N2)C(=O)NC1=O	2259.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enprofylline,1TMS,isomer #1	CCCN1C(=O)[NH]C(=O)C2=C1N=CN2[Si](C)(C)C	1953.8	Semi standard non polar	33892256
Enprofylline,1TMS,isomer #1	CCCN1C(=O)[NH]C(=O)C2=C1N=CN2[Si](C)(C)C	2094.0	Standard non polar	33892256
Enprofylline,1TMS,isomer #1	CCCN1C(=O)[NH]C(=O)C2=C1N=CN2[Si](C)(C)C	2761.7	Standard polar	33892256
Enprofylline,1TMS,isomer #2	CCCN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N=C[NH]2	1964.2	Semi standard non polar	33892256
Enprofylline,1TMS,isomer #2	CCCN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N=C[NH]2	2136.3	Standard non polar	33892256
Enprofylline,1TMS,isomer #2	CCCN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N=C[NH]2	2894.5	Standard polar	33892256
Enprofylline,2TMS,isomer #1	CCCN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N=CN2[Si](C)(C)C	2017.3	Semi standard non polar	33892256
Enprofylline,2TMS,isomer #1	CCCN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N=CN2[Si](C)(C)C	2144.1	Standard non polar	33892256
Enprofylline,2TMS,isomer #1	CCCN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N=CN2[Si](C)(C)C	2485.5	Standard polar	33892256
Enprofylline,1TBDMS,isomer #1	CCCN1C(=O)[NH]C(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2158.0	Semi standard non polar	33892256
Enprofylline,1TBDMS,isomer #1	CCCN1C(=O)[NH]C(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2309.1	Standard non polar	33892256
Enprofylline,1TBDMS,isomer #1	CCCN1C(=O)[NH]C(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2813.0	Standard polar	33892256
Enprofylline,1TBDMS,isomer #2	CCCN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N=C[NH]2	2099.6	Semi standard non polar	33892256
Enprofylline,1TBDMS,isomer #2	CCCN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N=C[NH]2	2344.4	Standard non polar	33892256
Enprofylline,1TBDMS,isomer #2	CCCN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N=C[NH]2	2894.1	Standard polar	33892256
Enprofylline,2TBDMS,isomer #1	CCCN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2384.5	Semi standard non polar	33892256
Enprofylline,2TBDMS,isomer #1	CCCN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2570.8	Standard non polar	33892256
Enprofylline,2TBDMS,isomer #1	CCCN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2609.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enprofylline GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-2900000000-c23c015100b016aff55f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enprofylline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enprofylline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 10V, Positive-QTOF	splash10-0002-0900000000-d25d51b1acc26b8dc862	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 20V, Positive-QTOF	splash10-0udj-0900000000-9fd84535ea9d9ea87af3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 40V, Positive-QTOF	splash10-0gwu-6900000000-335bd4f20033a9cbbc8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 10V, Negative-QTOF	splash10-0006-0900000000-20221857ee2dedfb76c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 20V, Negative-QTOF	splash10-0udl-0900000000-5ddf6a6c791e76339082	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 40V, Negative-QTOF	splash10-052f-9600000000-645991400e045b55658a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 10V, Positive-QTOF	splash10-0002-0900000000-9e677a1cfb1b2fcf983c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 20V, Positive-QTOF	splash10-0002-0900000000-af51aa1700e3745d06e8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 40V, Positive-QTOF	splash10-01oy-5900000000-b5dce15d882a4d161a8a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 10V, Negative-QTOF	splash10-0006-0900000000-1743acf95c0ceba50134	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 20V, Negative-QTOF	splash10-0f6x-3900000000-c5f5b362b529ad8d79ad	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enprofylline 40V, Negative-QTOF	splash10-0006-9300000000-be18ec7c8f8eb931a85b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00824	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00824	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00824

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enprofylline

METLIN ID

Not Available

PubChem Compound

1676

PDB ID

Not Available

ChEBI ID

126237

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. cAMP-specific 3',5'-cyclic phosphodiesterase 4B

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes. May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents.
Gene Name:: PDE4B
Uniprot ID:: Q07343
Molecular weight:: 64351.765

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

2. cAMP-specific 3',5'-cyclic phosphodiesterase 4A

General function:: Involved in 3',5'-cyclic-nucleotide phosphodiesterase activity
Specific function:: Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes.
Gene Name:: PDE4A
Uniprot ID:: P27815
Molecular weight:: 98142.155

References

Featherstone RL, Chambers DJ: Long-term hypothermic lung preservation: does adenosine A1 receptor antagonism have a role in ischemic preconditioning protection? Interact Cardiovasc Thorac Surg. 2004 Mar;3(1):182-7. [PubMed:17670210 ]
Dulloo AG, Seydoux J, Girardier L: Peripheral mechanisms of thermogenesis induced by ephedrine and caffeine in brown adipose tissue. Int J Obes. 1991 May;15(5):317-26. [PubMed:1885257 ]
Dar MS: Central adenosinergic system involvement in ethanol-induced motor incoordination in mice. J Pharmacol Exp Ther. 1990 Dec;255(3):1202-9. [PubMed:2262902 ]
Ukena D, Schirren CG, Schwabe U: Effects of enprofylline on A1 and A2 adenosine receptors. Eur J Pharmacol. 1985 Oct 29;117(1):25-33. [PubMed:3002801 ]
Berg G, Andersson RG, Ryden G: Effects of different phosphodiesterase-inhibiting drugs on human pregnant myometrium: an in vitro study. Arch Int Pharmacodyn Ther. 1987 Dec;290(2):288-92. [PubMed:3446047 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. Adenosine receptor A2b

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for adenosine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: ADORA2B
Uniprot ID:: P29275
Molecular weight:: 36332.7

References

Holgate ST: The Quintiles Prize Lecture 2004. The identification of the adenosine A2B receptor as a novel therapeutic target in asthma. Br J Pharmacol. 2005 Aug;145(8):1009-15. [PubMed:15980878 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Enprofylline (HMDB0014962)

MOL for HMDB0014962 (Enprofylline)

3D MOL for HMDB0014962 (Enprofylline)

3D SDF for HMDB0014962 (Enprofylline)

3D-SDF for HMDB0014962 (Enprofylline)

PDB for HMDB0014962 (Enprofylline)

3D PDB for HMDB0014962 (Enprofylline)

SMILES for HMDB0014962 (Enprofylline)

INCHI for HMDB0014962 (Enprofylline)

Structure for HMDB0014962 (Enprofylline)

3D Structure for HMDB0014962 (Enprofylline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References

References