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

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: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid (DB03284)
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

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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

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

PubChem Compound: 5288331
PubChem Substance: 46506888
ChemSpider: 4450526
PDBe Ligand: GAD

PDB Entries

1rwc / 1rwf / 1rwg / 1rwh / 2fv0 / 2fv1 / 2gh4 / 5xqg / 5xqj / 5xqo …

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Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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