1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One
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Identification
- Generic Name
- 1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One
- DrugBank Accession Number
- DB02170
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 273.1978
Monoisotopic: 273.027336961 - Chemical Formula
- C13H7NO6
- Synonyms
- Not Available
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrans
- Sub Class
- 1-benzopyrans
- Direct Parent
- Xanthones
- Alternative Parents
- Chromones / Nitroaromatic compounds / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Vinylogous acids / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic oxoazanium compounds show 6 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Benzenoid / C-nitro compound / Chromone / Heteroaromatic compound / Hydrocarbon derivative / Nitroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- C-nitro compound, polyphenol, xanthones (CHEBI:77321)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZOHCDJRFYXKEQW-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
- IUPAC Name
- 1,8-dihydroxy-4-nitro-9H-xanthen-9-one
- SMILES
- OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326637
- PubChem Substance
- 46508489
- ChemSpider
- 4484006
- BindingDB
- 11314
- ChEBI
- 77321
- ChEMBL
- CHEMBL270512
- ZINC
- ZINC000012501685
- PDBe Ligand
- MNX
- PDB Entries
- 1m2q
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 0.325 mg/mL ALOGPS logP 2.53 ALOGPS logP 3.59 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 6.12 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.9 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 67.1 m3·mol-1 Chemaxon Polarizability 24.47 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 + 0.9181 Blood Brain Barrier - 0.5668 Caco-2 permeable - 0.5152 P-glycoprotein substrate Non-substrate 0.6293 P-glycoprotein inhibitor I Non-inhibitor 0.8354 P-glycoprotein inhibitor II Non-inhibitor 0.7418 Renal organic cation transporter Non-inhibitor 0.9078 CYP450 2C9 substrate Non-substrate 0.7494 CYP450 2D6 substrate Non-substrate 0.86 CYP450 3A4 substrate Substrate 0.5181 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.5602 CYP450 2D6 inhibitor Non-inhibitor 0.8252 CYP450 2C19 inhibitor Non-inhibitor 0.7057 CYP450 3A4 inhibitor Non-inhibitor 0.8032 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7773 Ames test AMES toxic 0.8304 Carcinogenicity Non-carcinogens 0.6831 Biodegradation Not ready biodegradable 0.9561 Rat acute toxicity 2.4093 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7137 hERG inhibition (predictor II) Non-inhibitor 0.8856
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-022a-2190000000-a3de9baae88b9e0ce218 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]- 149.44116 predictedDeepCCS 1.0 (2019) [M+H]+ 151.79918 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.55365 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52