2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid
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Identification
- Generic Name
- 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid
- DrugBank Accession Number
- DB03284
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 160.1247
Monoisotopic: 160.037173366 - Chemical Formula
- C6H8O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChondroitinase (Chondroitin lyase) Not Available Arthrobacter aurescens - 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 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- 1,2-diols
- Alternative Parents
- Secondary alcohols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,2-diol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organoheterocyclic compound / Oxacycle
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GQECVRZDTXJRPX-IMJSIDKUSA-N
- InChI
- InChI=1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1
- IUPAC Name
- (3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
- SMILES
- [H][C@]1(O)COC(=C[C@]1([H])O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rwc / 1rwf / 1rwg / 1rwh / 2fv0 / 2fv1 / 2gh4 / 5xqg / 5xqj / 5xqo … show 2 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 274.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.5 Chemaxon logS 0.23 ALOGPS pKa (Strongest Acidic) 3.26 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 35.12 m3·mol-1 Chemaxon Polarizability 14.04 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 + 0.7012 Blood Brain Barrier + 0.5182 Caco-2 permeable - 0.7573 P-glycoprotein substrate Non-substrate 0.522 P-glycoprotein inhibitor I Non-inhibitor 0.9065 P-glycoprotein inhibitor II Non-inhibitor 0.9963 Renal organic cation transporter Non-inhibitor 0.9098 CYP450 2C9 substrate Non-substrate 0.8708 CYP450 2D6 substrate Non-substrate 0.8916 CYP450 3A4 substrate Non-substrate 0.631 CYP450 1A2 substrate Non-inhibitor 0.9546 CYP450 2C9 inhibitor Non-inhibitor 0.9684 CYP450 2D6 inhibitor Non-inhibitor 0.9354 CYP450 2C19 inhibitor Non-inhibitor 0.9381 CYP450 3A4 inhibitor Non-inhibitor 0.9821 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9849 Ames test Non AMES toxic 0.7254 Carcinogenicity Non-carcinogens 0.9656 Biodegradation Ready biodegradable 0.943 Rat acute toxicity 1.8901 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9806 hERG inhibition (predictor II) Non-inhibitor 0.9512
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9300000000-225cce34e6de728cd91d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004m-4900000000-f19616bd01f8fa4845c1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9400000000-7772815570e209cbbc2a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ke-9600000000-c63db949f860ff9de669 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xv-9000000000-50bdaa4f7c05565e430a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ke-9300000000-2e8315f08dd03a054815 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-5b3f9e13be62f3c02c9f 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]- 129.67693 predictedDeepCCS 1.0 (2019) [M+H]+ 131.8943 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.01277 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChondroitinase (Chondroitin lyase)
- Kind
- Protein
- Organism
- Arthrobacter aurescens
- Pharmacological action
- Unknown
- General Function
- Carbon-oxygen lyase activity, acting on polysaccharides
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P84141
- Uniprot Name
- Chondroitinase (Chondroitin lyase)
- Molecular Weight
- 79927.28 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52