Quinalizarin
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Identification
- Generic Name
- Quinalizarin
- DrugBank Accession Number
- DB08660
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 272.2097
Monoisotopic: 272.032087988 - Chemical Formula
- C14H8O6
- Synonyms
- 1,2,5,8-tetrahydroxyanthracene-9,10-dione
- 1,4,5,6-tetrahydroxyanthraquinone
- Alizarinbordeaux
- Alizarine Bordeaux B
- External IDs
- C.I. 58500
- C.I. MORDANT VIOLET 26
- NSC-144046
- NSC-4896
- PHF 016
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit alpha Not Available Humans - 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 hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Anthracenes
- Sub Class
- Anthraquinones
- Direct Parent
- Hydroxyanthraquinones
- Alternative Parents
- Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Polyols / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homopolycyclic compound / Aryl ketone / Hydrocarbon derivative / Hydroxyanthraquinone / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- tetrahydroxyanthraquinone (CHEBI:37495)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6D43C3LYSG
- CAS number
- 81-61-8
- InChI Key
- VBHKTXLEJZIDJF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
- IUPAC Name
- 1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione
- SMILES
- OC1=CC=C(O)C2=C1C(=O)C1=C(C(O)=C(O)C=C1)C2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5004
- PubChem Substance
- 99445131
- ChemSpider
- 4829
- BindingDB
- 50041419
- ChEBI
- 37495
- ChEMBL
- CHEMBL29898
- ZINC
- ZINC000003874832
- PDBe Ligand
- TXQ
- Wikipedia
- Quinalizarin
- PDB Entries
- 3fl5 / 3q9y / 3q9z
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.549 mg/mL ALOGPS logP 2.2 ALOGPS logP 3.65 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 7.41 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 69.07 m3·mol-1 Chemaxon Polarizability 25.08 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
Property Value Probability Human Intestinal Absorption + 0.9759 Blood Brain Barrier - 0.52 Caco-2 permeable - 0.6209 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9289 P-glycoprotein inhibitor II Non-inhibitor 0.9555 Renal organic cation transporter Non-inhibitor 0.9187 CYP450 2C9 substrate Non-substrate 0.8186 CYP450 2D6 substrate Non-substrate 0.912 CYP450 3A4 substrate Non-substrate 0.6719 CYP450 1A2 substrate Inhibitor 0.8636 CYP450 2C9 inhibitor Inhibitor 0.613 CYP450 2D6 inhibitor Non-inhibitor 0.8724 CYP450 2C19 inhibitor Non-inhibitor 0.8994 CYP450 3A4 inhibitor Non-inhibitor 0.9015 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8609 Ames test AMES toxic 0.937 Carcinogenicity Non-carcinogens 0.9198 Biodegradation Not ready biodegradable 0.8233 Rat acute toxicity 2.5292 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9663 hERG inhibition (predictor II) Non-inhibitor 0.8604
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-bf297ccaf9824b1cd027 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-78ff7fcc5f26d10e7a56 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-7cc351fb9f01697a4f62 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-2cb0e122b92232adbc9b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053i-1950000000-0cec625b07e0aa939239 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01p9-0690000000-1d34683c1048961eb50e 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]- 165.5942828 predictedDarkChem Lite v0.1.0 [M-H]- 166.0037828 predictedDarkChem Lite v0.1.0 [M-H]- 158.5381 predictedDeepCCS 1.0 (2019) [M+H]+ 169.5772828 predictedDarkChem Lite v0.1.0 [M+H]+ 168.2144828 predictedDarkChem Lite v0.1.0 [M+H]+ 160.8961 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.5345828 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.7724828 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.98927 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
- Gene Name
- CSNK2A1
- Uniprot ID
- P68400
- Uniprot Name
- Casein kinase II subunit alpha
- Molecular Weight
- 45143.25 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52