Isoquercetin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Isoquercetin
Accession Number
DB12665
Type
Small Molecule
Groups
Investigational
Description

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.

Structure
Thumb
Synonyms
  • Quercetin 3-O-glucopyranoside
  • Quercetin-3-O-glucoside
External IDs
NSC-115918
Categories
UNII
6HN2PC637T
CAS number
482-35-9
Weight
Average: 464.3763
Monoisotopic: 464.095476104
Chemical Formula
C21H20O12
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
Wikipedia
Isoquercetin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2RecruitingTreatmentAdvanced Renal Cell Carcinoma / Renal Cancers / Renal Cell Adenocarcinoma1
2, 3RecruitingTreatmentThromboembolism of Vein in Non-small Cell Lung Cancer / Thromboembolism of Vein in Pancreatic Cancer / Thromboembolism of Vein VTE in Colorectal Cancer1
Not AvailableWithdrawnPreventionCardiovascular Disease (CVD)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 Solubility1.95 mg/mLALOGPS
logP0.47ALOGPS
logP-0.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.28 m3·mol-1ChemAxon
Polarizability43.56 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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0000900000-04fd0a90f823358ed680
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0001900000-a884073b5df03fc34d44
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0009200000-abf468a3d736431e673c
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0019000000-6c4a0f0151f89b993af7
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0uk9-0096000000-2a8faa231ffe4833d3e5
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0w29-0179700000-4feff1360b5c3797e945
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0003900002-fb997b013c890e4beb25
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0059000000-f059e0c8ce382613a8af
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0000900000-2ca67c601c5cd16acf0e
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0079400000-53c1ad9f9a822003ead8
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0w29-0029400000-e04499260d75d9c87784
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0009200000-57d1b2e15f55ae809385
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0009000000-0ac33fff6c0d20867fa4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0009000000-6b8e2bdefa584c75e6c6
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0009000000-dff25d3afe49ed2abe87
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0009000000-29733c57848cecc33e70
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0009000000-06624a60d6ef7aa134bb
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0109000000-cfa8aaba41883dcf51e5
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0319000000-f38b0d3943ce8e96f03c
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0001900000-984567d49ddb32d72c08
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-1109000000-6801782fa7b0b644f100
LC-MS/MS Spectrum - LC-ESI-ITTOF , positiveLC-MS/MSsplash10-0udi-0009000000-2ebb7df36bf937c2125b
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0udi-0119000000-082f583d4e7f36be5348

Taxonomy

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
Flavonoid-3-o-glycoside / Hydroxyflavonoid / 3'-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Flavone / Hexose monosaccharide / Chromone / Glycosyl 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)

Drug created on October 20, 2016 17:32 / Updated on November 02, 2018 07:28