This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Biochanin A
- DrugBank Accession Number
- DB15334
- Background
Biochanin A is under investigation in clinical trial NCT02174666 (Isoflavone Treatment for Postmenopausal Osteopenia.).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Biochanin A (DB15334)
- Weight
- Average: 284.267
Monoisotopic: 284.068473486 - Chemical Formula
- C16H12O5
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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. View sample adverse effects data in our new Data Library!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 Biochanin A may decrease the anticoagulant activities of Abciximab. Aceclofenac Aceclofenac may increase the thrombogenic activities of Biochanin A. Acenocoumarol Biochanin A may decrease the anticoagulant activities of Acenocoumarol. Acetohexamide The therapeutic efficacy of Acetohexamide can be decreased when used in combination with Biochanin A. Adalimumab Biochanin A may increase the thrombogenic activities of Adalimumab. - Food Interactions
- Not Available
Categories
- Drug Categories
- Anticarcinogenic Agents
- Antineoplastic Agents
- Benzopyrans
- Chromones
- Compounds used in a research, industrial, or household setting
- Estrogens
- Estrogens, Non-Steroidal
- Flavonoids
- Heterocyclic Compounds, Fused-Ring
- Hormones
- Hormones, Hormone Substitutes, and Hormone Antagonists
- Isoflavones
- Phytoestrogens
- Protective Agents
- Pyrans
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U13J6U390T
- CAS number
- 491-80-5
- InChI Key
- WUADCCWRTIWANL-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
- IUPAC Name
- 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
- SMILES
- COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002338
- KEGG Compound
- C00814
- ChemSpider
- 4444068
- BindingDB
- 9461
- ChEBI
- 17574
- ChEMBL
- CHEMBL131921
- ZINC
- ZINC000018847037
- PDBe Ligand
- QSO
- Wikipedia
- Biochanin_A
- PDB Entries
- 2qyo / 4fj2 / 5jmm
Clinical Trials
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 0.0583 mg/mL ALOGPS logP 3.44 ALOGPS logP 3.22 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 6.55 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.99 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.17 m3·mol-1 Chemaxon Polarizability 28.69 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.333306 predictedDarkChem Lite v0.1.0 [M-H]- 166.4232164 predictedDarkChem Standard v0.1.0 [M-H]- 178.097006 predictedDarkChem Lite v0.1.0 [M-H]- 178.470506 predictedDarkChem Lite v0.1.0 [M-H]- 178.020806 predictedDarkChem Lite v0.1.0 [M-H]- 164.18044 predictedDeepCCS 1.0 (2019) [M+H]+ 179.835506 predictedDarkChem Lite v0.1.0 [M+H]+ 179.318406 predictedDarkChem Lite v0.1.0 [M+H]+ 165.0000979 predictedDarkChem Lite v0.1.0 [M+H]+ 181.680506 predictedDarkChem Lite v0.1.0 [M+H]+ 179.844306 predictedDarkChem Lite v0.1.0 [M+H]+ 166.53844 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.624006 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.896106 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.241806 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.245506 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.295006 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.63158 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 15:16 / Updated at June 12, 2020 16:53