Isoquercetin
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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
- Isoquercetin
- DrugBank Accession Number
- DB12665
- Background
Isoquercetin has been used in trials studying the treatment of Kidney Cancer, Renal cell carcinoma, Advanced Renal Cell Carcinoma, Thromboembolism of Vein in Pancreatic Cancer, and Thromboembolism of Vein VTE in Colorectal Cancer, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 464.3763
Monoisotopic: 464.095476104 - Chemical Formula
- C21H20O12
- Synonyms
- Quercetin 3-O-glucopyranoside
- Quercetin-3-O-glucoside
- External IDs
- NSC-115918
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavonoid glycosides
- Direct Parent
- Flavonoid-3-O-glycosides
- Alternative Parents
- 3'-hydroxyflavonoids / 4'-hydroxyflavonoids / 5-hydroxyflavonoids / 7-hydroxyflavonoids / Flavones / Hexoses / O-glycosyl compounds / Chromones / Catechols / 1-hydroxy-2-unsubstituted benzenoids show 13 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3'-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Acetal / Alcohol / Aromatic heteropolycyclic compound show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- beta-D-glucoside, monosaccharide derivative, tetrahydroxyflavone, quercetin O-glucoside (CHEBI:68352) / flavonols, Flavones and Flavonols (C05623)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6HN2PC637T
- CAS number
- 482-35-9
- InChI Key
- OVSQVDMCBVZWGM-QSOFNFLRSA-N
- InChI
- InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- SMILES
- OC[C@H]1O[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](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0037362
- KEGG Compound
- C05623
- PubChem Compound
- 5280804
- PubChem Substance
- 347828869
- ChemSpider
- 4444361
- BindingDB
- 153265
- ChEBI
- 68352
- ChEMBL
- CHEMBL250450
- ZINC
- ZINC000004096845
- PDBe Ligand
- HW2
- Wikipedia
- Isoquercetin
- PDB Entries
- 6qce
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Basic Science Sickle Cell Disease (SCD) 1 2 Not Yet Recruiting Treatment Coronavirus Disease 2019 (COVID‑19) 2 2 Recruiting Treatment Coronavirus Disease 2019 (COVID‑19) 1 2 Withdrawn Treatment Sickle Cell Disease (SCD) / Sickle Cell-Beta0-Thalassemia 1 2, 3 Completed Treatment Thromboembolism of Vein in Non-small Cell Lung Cancer / Thromboembolism of Vein in Pancreatic Cancer / Thromboembolism of Vein VTE in Colorectal 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 1.95 mg/mL ALOGPS logP 0.47 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 4 Chemaxon Refractivity 109.28 m3·mol-1 Chemaxon Polarizability 43.56 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.3979489 predictedDarkChem Lite v0.1.0 [M-H]- 216.5926489 predictedDarkChem Lite v0.1.0 [M-H]- 193.30315 predictedDeepCCS 1.0 (2019) [M+H]+ 217.9093489 predictedDarkChem Lite v0.1.0 [M+H]+ 216.3986489 predictedDarkChem Lite v0.1.0 [M+H]+ 195.69872 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.5772489 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.3896489 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.60864 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:32 / Updated at June 12, 2020 16:53