This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Equol
- DrugBank Accession Number
- DB11674
- Background
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
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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 Integrate drug-drug
interactions in your softwareAbciximab 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. Adalimumab Equol may increase the thrombogenic activities of Adalimumab. Aducanumab Equol may increase the thrombogenic activities of Aducanumab. 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. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
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)
- Affected organisms
- Not Available
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)[C@H]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 Subjects (HS) 1 1 Completed Basic Science Healthy Subjects (HS) 1 1 Completed Treatment Alzheimer's Disease (AD) 1 1, 2 Completed 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
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- 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. [Article]
- 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. [Article]
- 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. [Article]
Drug created at October 20, 2016 20:38 / Updated at June 12, 2020 16:53