This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Xanthohumol
- DrugBank Accession Number
- DB15359
- Background
Xanthohumol is under investigation in clinical trial NCT01367431 (Xanthohumol and Metabolic Syndrome).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Xanthohumol (DB15359)
- Weight
- Average: 354.3964
Monoisotopic: 354.146723814 - Chemical Formula
- C21H22O5
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T4467YT1NT
- CAS number
- 6754-58-1
- InChI Key
- ORXQGKIUCDPEAJ-YRNVUSSQSA-N
- InChI
- InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
- IUPAC Name
- (2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
- SMILES
- COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0037479
- KEGG Compound
- C16417
- ChemSpider
- 555077
- BindingDB
- 50384998
- ChEBI
- 66331
- ChEMBL
- CHEMBL253896
- ZINC
- ZINC000005158937
- Wikipedia
- Xanthohumol
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Recruiting Treatment Crohn's Disease (CD) 1 1 Active Not Recruiting Other Healthy Volunteers (HV) 1 1 Completed Prevention Stress Oxidative 1 0 Suspended Treatment Coronavirus Disease 2019 (COVID‑19) / COVID-19 Respiratory Infection 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 0.00556 mg/mL ALOGPS logP 3.91 ALOGPS logP 5.2 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 7.01 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.53 m3·mol-1 Chemaxon Polarizability 38.52 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No 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]- 214.1718077 predictedDarkChem Lite v0.1.0 [M-H]- 213.8085077 predictedDarkChem Lite v0.1.0 [M-H]- 190.71013 predictedDeepCCS 1.0 (2019) [M+H]+ 213.6946077 predictedDarkChem Lite v0.1.0 [M+H]+ 213.2565077 predictedDarkChem Lite v0.1.0 [M+H]+ 193.06813 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.8108077 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.0725077 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.31021 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 15:19 / Updated at June 12, 2020 16:53