Isoquercitrin

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
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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
ChemSpider
4588355
ChEBI
28299
ZINC
ZINC000013827646
Wikipedia
Isoquercetin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedBasic ScienceSickle Cell Disease (SCD)1
2RecruitingTreatmentCoronavirus 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
PropertyValueSource
Water Solubility1.66 mg/mLALOGPS
logP0.57ALOGPS
logP-0.14Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.37Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area206.6 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity109.28 m3·mol-1Chemaxon
Polarizability43.32 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-0505900000-6e3e1acdef12466ef8ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-0305900000-6fe884a5d71b50aa7ea7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1509300000-8455e098747f51560137
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4819700000-3763f59f536816f3c397
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2209300000-dabaa79060f6b1bcb546
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0289200000-d02178b74b17d6cb74c5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.0266489
predicted
DarkChem Lite v0.1.0
[M-H]-193.3839
predicted
DeepCCS 1.0 (2019)
[M+H]+218.1546489
predicted
DarkChem Lite v0.1.0
[M+H]+195.77946
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.0226489
predicted
DarkChem Lite v0.1.0
[M+Na]+201.65448
predicted
DeepCCS 1.0 (2019)

Drug created at December 23, 2020 16:23 / Updated at December 23, 2020 19:09