Eupatilin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Eupatilin
- DrugBank Accession Number
- DB16885
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 344.319
Monoisotopic: 344.089602855 - Chemical Formula
- C18H16O7
- Synonyms
- Not Available
- External IDs
- NSC-122413
Pharmacology
- Indication
Not Available
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- 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
- 4D58O05490
- CAS number
- 22368-21-4
- InChI Key
- DRRWBCNQOKKKOL-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
- SMILES
- COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0029469
- KEGG Compound
- C10040
- ChemSpider
- 4438134
- BindingDB
- 50060926
- ChEBI
- 4932
- ChEMBL
- CHEMBL312750
- ZINC
- ZINC000006018691
- Wikipedia
- Eupatilin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Not Yet Recruiting Prevention Ankylosing Spondylitis (AS) / Enteritis / Gastric Ulcer / NSAID (Non-Steroidal Anti-Inflammatory Drug) Induced Enteropathy / NSAID-Associated Gastropathy / Osteoarthritis (OA) / Other Musculoskeletal Disorder / Rheumatoid Arthritis 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 0.0422 mg/mL ALOGPS logP 2.89 ALOGPS logP 2.54 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 7.1 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.45 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 90.32 m3·mol-1 Chemaxon Polarizability 34.97 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-e2537bad29d8a99984a4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-de965ca4711df3d3f0be Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-0ddec16a07301504e426 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kl0-0194000000-bad8c1ae27c160f64190 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0095000000-3347e1b31f88c889a2a5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05ar-0290000000-2b552de2c613921939ac Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.0518767 predictedDarkChem Lite v0.1.0 [M-H]- 200.7390767 predictedDarkChem Lite v0.1.0 [M-H]- 199.1882767 predictedDarkChem Lite v0.1.0 [M-H]- 176.04218 predictedDeepCCS 1.0 (2019) [M+H]+ 201.4605767 predictedDarkChem Lite v0.1.0 [M+H]+ 202.2340767 predictedDarkChem Lite v0.1.0 [M+H]+ 201.2869767 predictedDarkChem Lite v0.1.0 [M+H]+ 178.40018 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.5303767 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.6440767 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.3742767 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.17311 predictedDeepCCS 1.0 (2019)
Drug created at July 28, 2022 19:10 / Updated at December 01, 2022 11:32