NAV

[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]

Identification

Generic Name
[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
DrugBank Accession Number
DB04597
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.2027
Monoisotopic: 250.068867424
Chemical Formula
C9H14O8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UXanthan lyaseNot AvailableBacillus sp. (strain GL1)
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyranodioxins
Sub Class
Not Available
Direct Parent
Pyranodioxins
Alternative Parents
Ketals / Oxanes / Monosaccharides / 1,3-dioxanes / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 3 more
Substituents
1,2-diol / Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hemiacetal / Hydrocarbon derivative / Ketal
show 11 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QVVFNJUJKXWFAU-BDIBXJNUSA-N
InChI
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
IUPAC Name
(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O

References

General References
Not Available
PubChem Compound
4369553
PubChem Substance
46506431
ChemSpider
3572082
ZINC
ZINC000006415582
PDBe Ligand
46M
PDB Entries
1x1i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility476.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.5Chemaxon
logS0.28ALOGPS
pKa (Strongest Acidic)2.86Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.68 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity49.45 m3·mol-1Chemaxon
Polarizability22.3 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5274
Blood Brain Barrier-0.7984
Caco-2 permeable-0.6984
P-glycoprotein substrateSubstrate0.658
P-glycoprotein inhibitor INon-inhibitor0.9348
P-glycoprotein inhibitor IINon-inhibitor0.9929
Renal organic cation transporterNon-inhibitor0.8787
CYP450 2C9 substrateNon-substrate0.7629
CYP450 2D6 substrateNon-substrate0.8675
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8624
CYP450 2C9 inhibitorNon-inhibitor0.9676
CYP450 2D6 inhibitorNon-inhibitor0.9446
CYP450 2C19 inhibitorNon-inhibitor0.9621
CYP450 3A4 inhibitorNon-inhibitor0.931
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9676
Ames testNon AMES toxic0.5547
CarcinogenicityNon-carcinogens0.9642
BiodegradationNot ready biodegradable0.9216
Rat acute toxicity2.0131 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9947
hERG inhibition (predictor II)Non-inhibitor0.8921
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-MSsplash10-01po-3930000000-ff3973621177657b01cd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-dfc97a31e89ccff9d5e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0290000000-ac62722b8a8e874f8d73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gx0-1790000000-4fd0a09f3709ee1c9018
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9520000000-287a1bde0bbc942820ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-7920000000-cbbd16b895dc66c59cee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9300000000-eb0d5a4053857172bb29
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.27937
predicted
DeepCCS 1.0 (2019)
[M+H]+158.67493
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.94418
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Xanthan lyase
Kind
Protein
Organism
Bacillus sp. (strain GL1)
Pharmacological action
Unknown
General Function
Xanthan lyase activity
Specific Function
Plays a role in xanthan depolymerization pathway by cleaving the linkage between the terminal mannosyl and glucuronyl residues of the side chain of xanthan to liberate pyruvylated mannose.
Gene Name
xly
Uniprot ID
Q9AQS0
Uniprot Name
Xanthan lyase
Molecular Weight
99312.455 Da

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52