Isoquercitrin
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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
- Isoquercitrin
- DrugBank Accession Number
- DB16403
- Background
Isoquercitrin is under investigation in clinical trial NCT04622865 (Masitinib Combined With Isoquercetin and Best Supportive Care in Hospitalized Patients With Moderate and Severe COVID-19).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 464.379
Monoisotopic: 464.095476084 - Chemical Formula
- C21H20O12
- Synonyms
- Isoquercetin enzymatically modified
- Isoquercitroside
- Isotrifoliin
- Isotrifolin
- Quercetin 3-(beta-D-glucofuranoside)
- External IDs
- FEMA NO. 4225
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
- 0YX10VRV6J
- CAS number
- 21637-25-2
- InChI Key
- OPJZLUXFQFQYAI-GNPVFZCLSA-N
- InChI
- InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
- IUPAC Name
- 3-{[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- SMILES
- [H][C@@]1(O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- ChemSpider
- 4588355
- ChEBI
- 28299
- ZINC
- ZINC000013827646
- Wikipedia
- Isoquercetin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Basic Science Sickle Cell Disease (SCD) 1 2 Recruiting Treatment Coronavirus Disease 2019 (COVID‑19) 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 1.66 mg/mL ALOGPS logP 0.57 ALOGPS logP -0.14 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 6.37 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 206.6 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.28 m3·mol-1 Chemaxon Polarizability 43.32 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-0505900000-6e3e1acdef12466ef8ce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ik9-0305900000-6fe884a5d71b50aa7ea7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1509300000-8455e098747f51560137 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-4819700000-3763f59f536816f3c397 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2209300000-dabaa79060f6b1bcb546 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0289200000-d02178b74b17d6cb74c5 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]- 217.0266489 predictedDarkChem Lite v0.1.0 [M-H]- 193.3839 predictedDeepCCS 1.0 (2019) [M+H]+ 218.1546489 predictedDarkChem Lite v0.1.0 [M+H]+ 195.77946 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.0226489 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.65448 predictedDeepCCS 1.0 (2019)
Drug created at December 23, 2020 16:23 / Updated at December 23, 2020 19:09