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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:23 UTC
Update Date2021-09-14 15:41:21 UTC
HMDB IDHMDB0013895
Secondary Accession Numbers
  • HMDB13895
Metabolite Identification
Common Name3',4'-Dihydrodiol
Description3',4'-Dihydrodiol belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. 3',4'-Dihydrodiol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753152
SynonymsNot Available
Chemical FormulaC15H14N2O4
Average Molecular Weight286.2827
Monoisotopic Molecular Weight286.095356946
IUPAC Name(5R)-5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione
Traditional Name(5R)-5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
OC1C=CC(=CC1O)[C@]1(NC(=O)NC1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21)/t11?,12?,15-/m1/s1
InChI KeyFEEKFEKCXIDMIS-KOHJWAIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentPhenylhydantoins
Alternative Parents
Substituents
  • 5-phenylhydantoin
  • Phenylimidazolidine
  • Alpha-amino acid or derivatives
  • 5-monosubstituted hydantoin
  • N-acyl urea
  • Ureide
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboximide
  • Urea
  • Secondary alcohol
  • 1,2-diol
  • Carbonic acid derivative
  • Azacycle
  • Carboxylic acid derivative
  • Alcohol
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.71 g/LALOGPS
logP0.02ALOGPS
logP-0.16ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.73 m³·mol⁻¹ChemAxon
Polarizability27.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.63931661259
DarkChem[M-H]-160.75531661259
DeepCCS[M+H]+169.28530932474
DeepCCS[M-H]-166.92730932474
DeepCCS[M-2H]-200.33730932474
DeepCCS[M+Na]+175.56430932474
AllCCS[M+H]+167.432859911
AllCCS[M+H-H2O]+163.732859911
AllCCS[M+NH4]+170.832859911
AllCCS[M+Na]+171.832859911
AllCCS[M-H]-167.132859911
AllCCS[M+Na-2H]-166.632859911
AllCCS[M+HCOO]-166.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3',4'-DihydrodiolOC1C=CC(=CC1O)[C@]1(NC(=O)NC1=O)C1=CC=CC=C14014.6Standard polar33892256
3',4'-DihydrodiolOC1C=CC(=CC1O)[C@]1(NC(=O)NC1=O)C1=CC=CC=C12812.9Standard non polar33892256
3',4'-DihydrodiolOC1C=CC(=CC1O)[C@]1(NC(=O)NC1=O)C1=CC=CC=C12826.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3',4'-Dihydrodiol,1TMS,isomer #1C[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O2845.0Semi standard non polar33892256
3',4'-Dihydrodiol,1TMS,isomer #2C[Si](C)(C)OC1C=C([C@@]2(C3=CC=CC=C3)NC(=O)NC2=O)C=CC1O2848.4Semi standard non polar33892256
3',4'-Dihydrodiol,1TMS,isomer #3C[Si](C)(C)N1C(=O)NC(=O)[C@]1(C1=CC(O)C(O)C=C1)C1=CC=CC=C12739.3Semi standard non polar33892256
3',4'-Dihydrodiol,1TMS,isomer #4C[Si](C)(C)N1C(=O)N[C@@](C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O2761.2Semi standard non polar33892256
3',4'-Dihydrodiol,2TMS,isomer #1C[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O[Si](C)(C)C2887.0Semi standard non polar33892256
3',4'-Dihydrodiol,2TMS,isomer #2C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O2722.5Semi standard non polar33892256
3',4'-Dihydrodiol,2TMS,isomer #3C[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O2799.1Semi standard non polar33892256
3',4'-Dihydrodiol,2TMS,isomer #4C[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)C=CC1O2702.1Semi standard non polar33892256
3',4'-Dihydrodiol,2TMS,isomer #5C[Si](C)(C)OC1C=C([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)C=CC1O2782.6Semi standard non polar33892256
3',4'-Dihydrodiol,2TMS,isomer #6C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@@](C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O2531.0Semi standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #1C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2708.7Semi standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #1C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2634.7Standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #1C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C3759.3Standard polar33892256
3',4'-Dihydrodiol,3TMS,isomer #2C[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C2805.1Semi standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #2C[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C2600.2Standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #2C[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C3666.5Standard polar33892256
3',4'-Dihydrodiol,3TMS,isomer #3C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O2525.5Semi standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #3C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O2582.6Standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #3C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O3431.6Standard polar33892256
3',4'-Dihydrodiol,3TMS,isomer #4C[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O2503.5Semi standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #4C[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O2611.5Standard non polar33892256
3',4'-Dihydrodiol,3TMS,isomer #4C[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O3442.7Standard polar33892256
3',4'-Dihydrodiol,4TMS,isomer #1C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2536.0Semi standard non polar33892256
3',4'-Dihydrodiol,4TMS,isomer #1C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2655.5Standard non polar33892256
3',4'-Dihydrodiol,4TMS,isomer #1C[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C3116.8Standard polar33892256
3',4'-Dihydrodiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O3099.3Semi standard non polar33892256
3',4'-Dihydrodiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=C([C@@]2(C3=CC=CC=C3)NC(=O)NC2=O)C=CC1O3097.1Semi standard non polar33892256
3',4'-Dihydrodiol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)[C@]1(C1=CC(O)C(O)C=C1)C1=CC=CC=C13013.0Semi standard non polar33892256
3',4'-Dihydrodiol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)N[C@@](C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O3067.1Semi standard non polar33892256
3',4'-Dihydrodiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O[Si](C)(C)C(C)(C)C3353.9Semi standard non polar33892256
3',4'-Dihydrodiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3219.9Semi standard non polar33892256
3',4'-Dihydrodiol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O3318.2Semi standard non polar33892256
3',4'-Dihydrodiol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3207.5Semi standard non polar33892256
3',4'-Dihydrodiol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C=C([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=CC1O3311.0Semi standard non polar33892256
3',4'-Dihydrodiol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@@](C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O3073.8Semi standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3357.3Semi standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3188.7Standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3826.7Standard polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C3492.2Semi standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C3173.3Standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC([C@@]2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C3848.8Standard polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3241.8Semi standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3181.0Standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3566.2Standard polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3233.6Semi standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3233.2Standard non polar33892256
3',4'-Dihydrodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3587.4Standard polar33892256
3',4'-Dihydrodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3390.2Semi standard non polar33892256
3',4'-Dihydrodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3410.4Standard non polar33892256
3',4'-Dihydrodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC([C@]2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3316.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3',4'-Dihydrodiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0950000000-89919a7516318c7f348b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3',4'-Dihydrodiol GC-MS (2 TMS) - 70eV, Positivesplash10-004i-4927100000-8e79695de718bd3f86432017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3',4'-Dihydrodiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 10V, Positive-QTOFsplash10-00kr-0090000000-42cc064e99fef858ec692016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 20V, Positive-QTOFsplash10-03xr-0390000000-77e338d85ba539a4a7c52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 40V, Positive-QTOFsplash10-06rb-0900000000-2af45d90c8c28ffc161b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 10V, Negative-QTOFsplash10-000i-0090000000-2380cf17edf97a6b25da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 20V, Negative-QTOFsplash10-000f-2290000000-ed6e97adeb6ef3b2e3df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 40V, Negative-QTOFsplash10-0udl-4910000000-c272fef018cb2ae9c5372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 10V, Positive-QTOFsplash10-000i-0090000000-020204f16876319b6c3f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 20V, Positive-QTOFsplash10-00ks-0490000000-5c06fe2f2ce9247ee9552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 40V, Positive-QTOFsplash10-0j7j-2950000000-7cca93c0e4555b0a40942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 10V, Negative-QTOFsplash10-000i-0090000000-4a8080597a5d1f7abe982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 20V, Negative-QTOFsplash10-002f-8690000000-7ec322a0350cf0a9fa9c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3',4'-Dihydrodiol 40V, Negative-QTOFsplash10-0006-9500000000-16cc1d15c1c52bf202e02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750719
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 14 proteins in total.

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Has steroid 11-beta-hydroxylase activity. In addition to this activity, the 18 or 19-hydroxylation of steroids and the aromatization of androstendione to estrone have also been ascribed to cytochrome P450 XIB.
Gene Name:
CYP11B1
Uniprot ID:
P15538
Molecular weight:
57572.44
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Levy RH: Cytochrome P450 isozymes and antiepileptic drug interactions. Epilepsia. 1995;36 Suppl 5:S8-13. [PubMed:8806399 ]
  2. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  3. Tate SK, Depondt C, Sisodiya SM, Cavalleri GL, Schorge S, Soranzo N, Thom M, Sen A, Shorvon SD, Sander JW, Wood NW, Goldstein DB: Genetic predictors of the maximum doses patients receive during clinical use of the anti-epileptic drugs carbamazepine and phenytoin. Proc Natl Acad Sci U S A. 2005 Apr 12;102(15):5507-12. Epub 2005 Apr 1. [PubMed:15805193 ]
  4. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  5. Komatsu T, Yamazaki H, Asahi S, Gillam EM, Guengerich FP, Nakajima M, Yokoi T: Formation of a dihydroxy metabolite of phenytoin in human liver microsomes/cytosol: roles of cytochromes P450 2C9, 2C19, and 3A4. Drug Metab Dispos. 2000 Nov;28(11):1361-8. [PubMed:11038165 ]
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Levy RH: Cytochrome P450 isozymes and antiepileptic drug interactions. Epilepsia. 1995;36 Suppl 5:S8-13. [PubMed:8806399 ]
  2. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  3. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  4. Komatsu T, Yamazaki H, Asahi S, Gillam EM, Guengerich FP, Nakajima M, Yokoi T: Formation of a dihydroxy metabolite of phenytoin in human liver microsomes/cytosol: roles of cytochromes P450 2C9, 2C19, and 3A4. Drug Metab Dispos. 2000 Nov;28(11):1361-8. [PubMed:11038165 ]
  5. Kaminsky LS, Zhang ZY: Human P450 metabolism of warfarin. Pharmacol Ther. 1997;73(1):67-74. [PubMed:9014207 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP2C18
Uniprot ID:
P33260
Molecular weight:
55710.075
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in ion channel activity
Specific function:
Mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which Na(+) ions may pass in accordance with their electrochemical gradient
Gene Name:
SCN1A
Uniprot ID:
P35498
Molecular weight:
228969.5
References
  1. Tate SK, Depondt C, Sisodiya SM, Cavalleri GL, Schorge S, Soranzo N, Thom M, Sen A, Shorvon SD, Sander JW, Wood NW, Goldstein DB: Genetic predictors of the maximum doses patients receive during clinical use of the anti-epileptic drugs carbamazepine and phenytoin. Proc Natl Acad Sci U S A. 2005 Apr 12;102(15):5507-12. Epub 2005 Apr 1. [PubMed:15805193 ]
  2. Tate SK, Singh R, Hung CC, Tai JJ, Depondt C, Cavalleri GL, Sisodiya SM, Goldstein DB, Liou HH: A common polymorphism in the SCN1A gene associates with phenytoin serum levels at maintenance dose. Pharmacogenet Genomics. 2006 Oct;16(10):721-6. [PubMed:17001291 ]
  3. Mantegazza M, Curia G, Biagini G, Ragsdale DS, Avoli M: Voltage-gated sodium channels as therapeutic targets in epilepsy and other neurological disorders. Lancet Neurol. 2010 Apr;9(4):413-24. doi: 10.1016/S1474-4422(10)70059-4. [PubMed:20298965 ]

Transporters

General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent high affinity transport of organic anions such as the thyroid hormones thyroxine (T4) and rT3. Other potential substrates, such as triiodothyronine (T3), 17-beta-glucuronosyl estradiol, estrone-3-sulfate and sulfobromophthalein (BSP) are transported with much lower efficiency
Gene Name:
SLCO1C1
Uniprot ID:
Q9NYB5
Molecular weight:
78695.6
References
  1. Westholm DE, Stenehjem DD, Rumbley JN, Drewes LR, Anderson GW: Competitive inhibition of organic anion transporting polypeptide 1c1-mediated thyroxine transport by the fenamate class of nonsteroidal antiinflammatory drugs. Endocrinology. 2009 Feb;150(2):1025-32. doi: 10.1210/en.2008-0188. Epub 2008 Oct 9. [PubMed:18845642 ]
  2. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Baltes S, Gastens AM, Fedrowitz M, Potschka H, Kaever V, Loscher W: Differences in the transport of the antiepileptic drugs phenytoin, levetiracetam and carbamazepine by human and mouse P-glycoprotein. Neuropharmacology. 2007 Feb;52(2):333-46. Epub 2006 Oct 10. [PubMed:17045309 ]
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Baltes S, Gastens AM, Fedrowitz M, Potschka H, Kaever V, Loscher W: Differences in the transport of the antiepileptic drugs phenytoin, levetiracetam and carbamazepine by human and mouse P-glycoprotein. Neuropharmacology. 2007 Feb;52(2):333-46. Epub 2006 Oct 10. [PubMed:17045309 ]
  2. Luna-Tortos C, Fedrowitz M, Loscher W: Several major antiepileptic drugs are substrates for human P-glycoprotein. Neuropharmacology. 2008 Dec;55(8):1364-75. doi: 10.1016/j.neuropharm.2008.08.032. Epub 2008 Sep 11. [PubMed:18824002 ]

Only showing the first 10 proteins. There are 14 proteins in total.