3-Hydroxyimino Quinic Acid
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Identification
- Generic Name
- 3-Hydroxyimino Quinic Acid
- DrugBank Accession Number
- DB03739
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 205.1653
Monoisotopic: 205.058637089 - Chemical Formula
- C7H11NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-dehydroquinate dehydratase Not Available Mycobacterium tuberculosis - 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 alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Alpha hydroxy acids and derivatives
- Direct Parent
- Alpha hydroxy acids and derivatives
- Alternative Parents
- Cyclitols and derivatives / Tertiary alcohols / Ketoximes / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic alcohol / Cyclitol or derivatives / Hydrocarbon derivative / Ketoxime show 11 more
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WASIBXJFRXJWAR-GKQOBJDDSA-N
- InChI
- InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1
- IUPAC Name
- (1S,3R,4R,5E)-1,3,4-trihydroxy-5-(hydroxyimino)cyclohexane-1-carboxylic acid
- SMILES
- [H][C@@]1(O)C[C@@](O)(C\C(=N/O)[C@@]1([H])O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9584748
- PubChem Substance
- 46505177
- ChemSpider
- 7858895
- ChEMBL
- CHEMBL363381
- PDBe Ligand
- FA6
- PDB Entries
- 1h0s
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 95.6 mg/mL ALOGPS logP -2.2 ALOGPS logP -2 Chemaxon logS -0.33 ALOGPS pKa (Strongest Acidic) 3.33 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 130.58 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 42.52 m3·mol-1 Chemaxon Polarizability 18.05 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6354 Blood Brain Barrier - 0.7304 Caco-2 permeable - 0.6619 P-glycoprotein substrate Non-substrate 0.6958 P-glycoprotein inhibitor I Non-inhibitor 0.8945 P-glycoprotein inhibitor II Non-inhibitor 0.9873 Renal organic cation transporter Non-inhibitor 0.911 CYP450 2C9 substrate Non-substrate 0.7854 CYP450 2D6 substrate Non-substrate 0.8325 CYP450 3A4 substrate Non-substrate 0.5176 CYP450 1A2 substrate Non-inhibitor 0.8299 CYP450 2C9 inhibitor Non-inhibitor 0.9126 CYP450 2D6 inhibitor Non-inhibitor 0.9284 CYP450 2C19 inhibitor Non-inhibitor 0.8813 CYP450 3A4 inhibitor Non-inhibitor 0.9811 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9864 Ames test Non AMES toxic 0.6548 Carcinogenicity Non-carcinogens 0.8836 Biodegradation Not ready biodegradable 0.6754 Rat acute toxicity 2.1900 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9886 hERG inhibition (predictor II) Non-inhibitor 0.9427
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052u-9500000000-cdb8043dc43036aa8c37 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0890000000-80599f5b0b0d58c9d455 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-4158f8a3537c653e9a76 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fu-7920000000-21951b3bc63f7106f1fb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2910000000-cefe1f76cb673f7c36f5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-05c1f6862e0cf4491792 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9600000000-15c309f6cc33a1207de2 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]- 146.9489 predictedDeepCCS 1.0 (2019) [M+H]+ 149.30693 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.70085 predictedDeepCCS 1.0 (2019)
Targets
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1. Details3-dehydroquinate dehydratase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes a trans-dehydration via an enolate intermediate.
- Specific Function
- 3-dehydroquinate dehydratase activity
- Gene Name
- aroQ
- Uniprot ID
- P9WPX7
- Uniprot Name
- 3-dehydroquinate dehydratase
- Molecular Weight
- 15789.81 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52