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Equol
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- Equol
- Accession Number
- DB11674
- Description
Equol has been used in trials studying the treatment of Breast Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Equol (DB11674)
- Weight
- Average: 242.2699
Monoisotopic: 242.094294314 - Chemical Formula
- C15H14O3
- Synonyms
- S-equol
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta agonistHumans USex hormone-binding globulin Not Available Humans - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- Not Available
- Route of elimination
- Not Available
- Half-life
- Not Available
- Clearance
- Not Available
- Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Unlock Additional DataAbciximab Equol may decrease the anticoagulant activities of Abciximab. Aceclofenac Aceclofenac may increase the thrombogenic activities of Equol. Acenocoumarol Equol may decrease the anticoagulant activities of Acenocoumarol. Acetohexamide The therapeutic efficacy of Acetohexamide can be decreased when used in combination with Equol. Acetylsalicylic acid Equol may decrease the anticoagulant activities of Acetylsalicylic acid. Adalimumab Equol may increase the thrombogenic activities of Adalimumab. Alemtuzumab Equol may increase the thrombogenic activities of Alemtuzumab. Alirocumab Equol may increase the thrombogenic activities of Alirocumab. Alteplase Equol may decrease the anticoagulant activities of Alteplase. Amitriptyline The serum concentration of Amitriptyline can be increased when it is combined with Equol. Additional Data Available- Extended DescriptionExtended Description
Extended description of the mechanism of action and particular properties of each drug interaction.
Learn more - Severity
- Evidence Level
- ActionAction
An effect category for each drug interaction. Know how this interaction affects the subject drug.
Learn more
- Food Interactions
- Not Available
Products
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Isoflavonoids
- Sub Class
- Isoflavans
- Direct Parent
- Isoflavanols
- Alternative Parents
- Hydroxyisoflavonoids / 1-benzopyrans / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Oxacyclic compounds / Hydrocarbon derivatives
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromane / Ether / Hydrocarbon derivative / Hydroxyisoflavonoid
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- hydroxyisoflavans (CHEBI:34741) / isoflavans, Isoflavanes (C14131)
Chemical Identifiers
- UNII
- 2T6D2HPX7Q
- CAS number
- 531-95-3
- InChI Key
- ADFCQWZHKCXPAJ-GFCCVEGCSA-N
- InChI
- InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
- IUPAC Name
- (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
- SMILES
- OC1=CC=C(C=C1)[[email protected]]1COC2=C(C1)C=CC(O)=C2
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002209
- KEGG Compound
- C14131
- PubChem Compound
- 91469
- PubChem Substance
- 347828042
- ChemSpider
- 82594
- BindingDB
- 50410528
- 1803717
- ChEBI
- 34741
- ChEMBL
- CHEMBL198877
- ZINC
- ZINC000000388661
- Wikipedia
- Equol
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Benign Prostatic Hyperplasia (BPH) 1 2 Completed Treatment Menopause 1 1 Completed Not Available Healthy Volunteers 1 1 Completed Basic Science Healthy Volunteers 1 1 Completed Treatment Alzheimer's Disease (AD) 1 1, 2 Recruiting Treatment Alzheimer's Disease (AD) 1 1, 2 Unknown Status Treatment Acne Vulgaris 1 0 Completed Treatment Breast Cancer 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0445 mg/mL ALOGPS logP 2.91 ALOGPS logP 3.19 ChemAxon logS -3.7 ALOGPS pKa (Strongest Acidic) 9.63 ChemAxon pKa (Strongest Basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 49.69 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 68.96 m3·mol-1 ChemAxon Polarizability 25.81 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Agonist
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 Da
References
- Mueller SO, Simon S, Chae K, Metzler M, Korach KS: Phytoestrogens and their human metabolites show distinct agonistic and antagonistic properties on estrogen receptor alpha (ERalpha) and ERbeta in human cells. Toxicol Sci. 2004 Jul;80(1):14-25. Epub 2004 Apr 14. [PubMed:15084758]
- Setchell KD, Clerici C, Lephart ED, Cole SJ, Heenan C, Castellani D, Wolfe BE, Nechemias-Zimmer L, Brown NM, Lund TD, Handa RJ, Heubi JE: S-equol, a potent ligand for estrogen receptor beta, is the exclusive enantiomeric form of the soy isoflavone metabolite produced by human intestinal bacterial flora. Am J Clin Nutr. 2005 May;81(5):1072-9. [PubMed:15883431]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Androgen binding
- Specific Function
- Functions as an androgen transport protein, but may also be involved in receptor mediated processes. Each dimer binds one molecule of steroid. Specific for 5-alpha-dihydrotestosterone, testosterone...
- Gene Name
- SHBG
- Uniprot ID
- P04278
- Uniprot Name
- Sex hormone-binding globulin
- Molecular Weight
- 43778.755 Da
References
- Hong H, Branham WS, Ng HW, Moland CL, Dial SL, Fang H, Perkins R, Sheehan D, Tong W: Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and alpha-fetoprotein. Toxicol Sci. 2015 Feb;143(2):333-48. doi: 10.1093/toxsci/kfu231. Epub 2014 Oct 27. [PubMed:25349334]
Drug created on October 20, 2016 14:38 / Updated on June 12, 2020 10:53
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