NAV

3,6-Anhydro-2-(hydrogen sulfate)-alpha-D-galactopyranose

Identification

Generic Name
3,6-Anhydro-2-(hydrogen sulfate)-alpha-D-galactopyranose
DrugBank Accession Number
DB01981
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.204
Monoisotopic: 242.009637986
Chemical Formula
C6H10O8S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIota-carrageenaseNot AvailableAlteromonas fortis
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 monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide sulfates
Alternative Parents
1,4-dioxepanes / Sulfuric acid monoesters / Oxanes / Alkyl sulfates / Tetrahydrofurans / Secondary alcohols / Hemiacetals / Oxacyclic compounds / Dialkyl ethers / Organic oxides
show 1 more
Substituents
1,4-dioxepane / Alcohol / Aliphatic heteropolycyclic compound / Alkyl sulfate / Dialkyl ether / Dioxepane / Ether / Hemiacetal / Hydrocarbon derivative / Monosaccharide sulfate
show 10 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1EE1TT025N
CAS number
96519-18-5
InChI Key
BBGPRYFPTZDJIZ-PHYPRBDBSA-N
InChI
InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1
IUPAC Name
[(1R,3S,4R,5S,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid
SMILES
[H][C@@]12CO[C@@]([H])([C@H]1O)[C@@H](OS(O)(=O)=O)[C@@H](O)O2

References

General References
Not Available
PubChem Compound
446806
PubChem Substance
46506711
ChemSpider
394064
ZINC
ZINC000005851134
PDBe Ligand
DGS
PDB Entries
1car / 1ktw / 6b0j / 6b1v / 6pso / 6pt6

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 Solubility105.0 mg/mLALOGPS
logP-2ALOGPS
logP-3.6Chemaxon
logS-0.36ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area122.52 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42.41 m3·mol-1Chemaxon
Polarizability19.68 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6077
Blood Brain Barrier+0.8635
Caco-2 permeable-0.6487
P-glycoprotein substrateNon-substrate0.7985
P-glycoprotein inhibitor INon-inhibitor0.5936
P-glycoprotein inhibitor IINon-inhibitor0.9974
Renal organic cation transporterNon-inhibitor0.8689
CYP450 2C9 substrateNon-substrate0.8866
CYP450 2D6 substrateNon-substrate0.8239
CYP450 3A4 substrateNon-substrate0.5634
CYP450 1A2 substrateNon-inhibitor0.7779
CYP450 2C9 inhibitorNon-inhibitor0.8377
CYP450 2D6 inhibitorNon-inhibitor0.8915
CYP450 2C19 inhibitorNon-inhibitor0.807
CYP450 3A4 inhibitorNon-inhibitor0.9775
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9686
Ames testNon AMES toxic0.5309
CarcinogenicityNon-carcinogens0.6568
BiodegradationReady biodegradable0.5648
Rat acute toxicity2.4398 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9268
hERG inhibition (predictor II)Non-inhibitor0.843
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-MSsplash10-002o-9320000000-627a015b78929175d62f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-2c53798c5ebfbac86ee9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1290000000-96aef91e5759e6da44dc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ay3-9410000000-1832a2d87f9b0a36913f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9150000000-9722d2f7c00bbd06e122
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008c-6920000000-c2adfa11eb5436705e62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9420000000-0a36aba10df4dc4bc812
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]-133.48979
predicted
DeepCCS 1.0 (2019)
[M+H]+135.88686
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.73134
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Iota-carrageenase
Kind
Protein
Organism
Alteromonas fortis
Pharmacological action
Unknown
General Function
Iota-carrageenase activity
Specific Function
Hydrolyzes iota-carrageenans, sulfated 1,3-alpha-1,4-beta galactans from red algal cell walls, with an inversion of anomeric configuration. Also active against hybrid iota-/nu-carrageenan, not acti...
Gene Name
cgiA
Uniprot ID
Q9F5I8
Uniprot Name
Iota-carrageenase
Molecular Weight
54794.33 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52