4,5-Dehydro-D-Glucuronic Acid
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Identification
- Generic Name
- 4,5-Dehydro-D-Glucuronic Acid
- DrugBank Accession Number
- DB02305
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.1241
Monoisotopic: 176.032087988 - Chemical Formula
- C6H8O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChondroitinase-AC Not Available Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) - 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 hemiacetals. These are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Hemiacetals
- Alternative Parents
- Secondary alcohols / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hemiacetal / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- alpha,beta-unsaturated monocarboxylic acid, uronic acid (CHEBI:41893)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IAKKJSVSFCTLRY-YKKSOZKNSA-N
- InChI
- InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
- IUPAC Name
- (2R,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
- SMILES
- [H][C@@]1(O)OC(=C[C@]([H])(O)[C@@]1([H])O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1c82 / 1hmu / 1hmw / 1ofl / 1ofm / 1ojm / 1ojn / 1ojo / 1ojp / 2ahg … show 23 more
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 208.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.9 Chemaxon logS 0.07 ALOGPS pKa (Strongest Acidic) 3.1 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.22 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.15 m3·mol-1 Chemaxon Polarizability 14.86 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 + 0.5288 Blood Brain Barrier + 0.5262 Caco-2 permeable - 0.642 P-glycoprotein substrate Non-substrate 0.6102 P-glycoprotein inhibitor I Non-inhibitor 0.9235 P-glycoprotein inhibitor II Non-inhibitor 0.9902 Renal organic cation transporter Non-inhibitor 0.9333 CYP450 2C9 substrate Non-substrate 0.847 CYP450 2D6 substrate Non-substrate 0.904 CYP450 3A4 substrate Non-substrate 0.7081 CYP450 1A2 substrate Non-inhibitor 0.9408 CYP450 2C9 inhibitor Non-inhibitor 0.9526 CYP450 2D6 inhibitor Non-inhibitor 0.9666 CYP450 2C19 inhibitor Non-inhibitor 0.9421 CYP450 3A4 inhibitor Non-inhibitor 0.8533 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8984 Ames test Non AMES toxic 0.9062 Carcinogenicity Non-carcinogens 0.9421 Biodegradation Ready biodegradable 0.7625 Rat acute toxicity 1.8269 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9689 hERG inhibition (predictor II) Non-inhibitor 0.9711
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-9300000000-50d945943a7e01f7bd48 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0900000000-b043b3b13fb190bb8c3b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-fc6e3a24a012e27ab323 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0304-6900000000-b27534933bec98049ff2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-024i-9500000000-334a02a7069c45e911f6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-9000000000-7d646e5d32cb65c4bc76 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0603-9000000000-5672fd4336ed0a099722 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]- 133.93587 predictedDeepCCS 1.0 (2019) [M+H]+ 136.33192 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.51828 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChondroitinase-AC
- Kind
- Protein
- Organism
- Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- cslA
- Uniprot ID
- Q59288
- Uniprot Name
- Chondroitinase-AC
- Molecular Weight
- 79693.285 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14