Isorhamnetin

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

Identification

Generic Name
Isorhamnetin
DrugBank Accession Number
DB16767
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 316.265
Monoisotopic: 316.058302726
Chemical Formula
C16H12O7
Synonyms
  • 3-Methylquercetin
  • 3-Methylquercetine
  • 3'-Methoxy-3,4',5,7-tetrahydroxyflavone
  • 3'-Methoxyquercetin
  • 3'-Methylquercetin
  • 3'-O-Methylquercetin
  • Isorhamnetol
  • Quercetin 3'-methyl ether

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
07X3IB4R4Z
CAS number
480-19-3
InChI Key
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
SMILES
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

References

General References
Not Available
Human Metabolome Database
HMDB0002655
KEGG Compound
C10084
ChemSpider
4444973
BindingDB
23409
ChEBI
6052
ChEMBL
CHEMBL379064
ZINC
ZINC000000517261
PDBe Ligand
IRH
Wikipedia
Isorhamnetin
PDB Entries
6m8c / 7cba

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.149 mg/mLALOGPS
logP1.96ALOGPS
logP2.3Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.38Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.45 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity81.34 m3·mol-1Chemaxon
Polarizability30.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-014i-0009000000-c71413dc32fe1817519f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-ad0f3dbd2c5370722f45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0039000000-74540c8ba7e06a921bee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0398000000-74eeb7ce75ac08ce8fc9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k92-0190000000-f93e3d5b1108babf3d72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-0980000000-c201354cf9939ae10e72
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]-178.7833326
predicted
DarkChem Lite v0.1.0
[M-H]-167.3194762
predicted
DarkChem Standard v0.1.0
[M-H]-186.7546326
predicted
DarkChem Lite v0.1.0
[M-H]-186.5407326
predicted
DarkChem Lite v0.1.0
[M-H]-171.81624
predicted
DeepCCS 1.0 (2019)
[M+H]+179.0107326
predicted
DarkChem Lite v0.1.0
[M+H]+169.2156338
predicted
DarkChem Standard v0.1.0
[M+H]+190.1446326
predicted
DarkChem Lite v0.1.0
[M+H]+184.6145326
predicted
DarkChem Lite v0.1.0
[M+H]+174.17424
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.7940326
predicted
DarkChem Lite v0.1.0
[M+Na]+184.3750554
predicted
DarkChem Standard v0.1.0
[M+Na]+188.1036326
predicted
DarkChem Lite v0.1.0
[M+Na]+182.4549326
predicted
DarkChem Lite v0.1.0
[M+Na]+180.77727
predicted
DeepCCS 1.0 (2019)

Drug created at March 16, 2022 19:36 / Updated at March 17, 2022 22:25