Isorhamnetin
Star0
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
- 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
- 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
- External Links
- 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
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 0.149 mg/mL ALOGPS logP 1.96 ALOGPS logP 2.3 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 6.38 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.45 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 81.34 m3·mol-1 Chemaxon Polarizability 30.52 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 splash10-014i-0009000000-c71413dc32fe1817519f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-ad0f3dbd2c5370722f45 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0039000000-74540c8ba7e06a921bee Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0398000000-74eeb7ce75ac08ce8fc9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k92-0190000000-f93e3d5b1108babf3d72 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-0980000000-c201354cf9939ae10e72 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]- 178.7833326 predictedDarkChem Lite v0.1.0 [M-H]- 167.3194762 predictedDarkChem Standard v0.1.0 [M-H]- 186.7546326 predictedDarkChem Lite v0.1.0 [M-H]- 186.5407326 predictedDarkChem Lite v0.1.0 [M-H]- 171.81624 predictedDeepCCS 1.0 (2019) [M+H]+ 179.0107326 predictedDarkChem Lite v0.1.0 [M+H]+ 169.2156338 predictedDarkChem Standard v0.1.0 [M+H]+ 190.1446326 predictedDarkChem Lite v0.1.0 [M+H]+ 184.6145326 predictedDarkChem Lite v0.1.0 [M+H]+ 174.17424 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.7940326 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.3750554 predictedDarkChem Standard v0.1.0 [M+Na]+ 188.1036326 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.4549326 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.77727 predictedDeepCCS 1.0 (2019)
Drug created at March 16, 2022 19:36 / Updated at March 17, 2022 22:25