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Record Information
Version3.6
Creation Date2013-06-15 18:06:18 UTC
Update Date2016-02-11 08:09:31 UTC
HMDB IDHMDB60622
Secondary Accession NumbersNone
Metabolite Identification
Common NameEndoxifen O-glucuronide
DescriptionEndoxifen O-glucuronide is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H37NO8
Average Molecular Weight551.6274
Monoisotopic Molecular Weight551.251917165
IUPAC Name3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1/C31H37NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,24-29,31-35H,3,17-18H2,1-2H3,(H,36,37)
InChI KeyInChIKey=PWUOWFLVEJOLMS-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.013 mg/mLALOGPS
logP3.41ALOGPS
logP1.42ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area137.71 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity147.37 m3·mol-1ChemAxon
Polarizability59.8 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00848
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60622
Metagene LinkHMDB60622
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available