2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid

Identification

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Name
2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid
Accession Number
DB03284  (EXPT01544)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 160.1247
Monoisotopic: 160.037173366
Chemical Formula
C6H8O5
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChondroitinase (Chondroitin lyase)Not AvailableArthrobacter 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
5288331
PubChem Substance
46506888
ChemSpider
4450526
HET
GAD
PDB Entries
1rwc / 1rwf / 1rwg / 1rwh / 2fv0 / 2fv1 / 2gh4 / 5xqg / 5xqj / 5xqo
show 1 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility274.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.5ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.12 m3·mol-1ChemAxon
Polarizability14.04 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7012
Blood Brain Barrier+0.5182
Caco-2 permeable-0.7573
P-glycoprotein substrateNon-substrate0.522
P-glycoprotein inhibitor INon-inhibitor0.9065
P-glycoprotein inhibitor IINon-inhibitor0.9963
Renal organic cation transporterNon-inhibitor0.9098
CYP450 2C9 substrateNon-substrate0.8708
CYP450 2D6 substrateNon-substrate0.8916
CYP450 3A4 substrateNon-substrate0.631
CYP450 1A2 substrateNon-inhibitor0.9546
CYP450 2C9 inhibitorNon-inhibitor0.9684
CYP450 2D6 inhibitorNon-inhibitor0.9354
CYP450 2C19 inhibitorNon-inhibitor0.9381
CYP450 3A4 inhibitorNon-inhibitor0.9821
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9849
Ames testNon AMES toxic0.7254
CarcinogenicityNon-carcinogens0.9656
BiodegradationReady biodegradable0.943
Rat acute toxicity1.8901 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9806
hERG inhibition (predictor II)Non-inhibitor0.9512
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Secondary alcohol / 1,2-diol / Oxacycle / Organoheterocyclic compound / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxide / Hydrocarbon derivative / Carbonyl group
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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 on June 13, 2005 07:24 / Updated on September 02, 2019 17:37