D-Allopyranose

Identification

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Name
D-Allopyranose
Accession Number
DB03989  (EXPT00500)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • D-Allose
Categories
Not Available
UNII
SV1ATP0KYY
CAS number
2595-97-3
Weight
Average: 180.1559
Monoisotopic: 180.063388116
Chemical Formula
C6H12O6
InChI Key
WQZGKKKJIJFFOK-IVMDWMLBSA-N
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
IUPAC Name
(3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UD-allose-binding periplasmic proteinNot AvailableEscherichia coli (strain K12)
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C01487
PubChem Compound
439507
PubChem Substance
46505989
ChemSpider
388604
ChEBI
4093
ChEMBL
CHEMBL1222152
HET
ALL

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 Solubility782.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.92 m3·mol-1ChemAxon
Polarizability16.06 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7683
Blood Brain Barrier+0.6433
Caco-2 permeable-0.8659
P-glycoprotein substrateNon-substrate0.6745
P-glycoprotein inhibitor INon-inhibitor0.949
P-glycoprotein inhibitor IINon-inhibitor0.9846
Renal organic cation transporterNon-inhibitor0.8884
CYP450 2C9 substrateNon-substrate0.8481
CYP450 2D6 substrateNon-substrate0.8796
CYP450 3A4 substrateNon-substrate0.6841
CYP450 1A2 substrateNon-inhibitor0.9808
CYP450 2C9 inhibitorNon-inhibitor0.9656
CYP450 2D6 inhibitorNon-inhibitor0.9648
CYP450 2C19 inhibitorNon-inhibitor0.9619
CYP450 3A4 inhibitorNon-inhibitor0.9663
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9725
Ames testNon AMES toxic0.7115
CarcinogenicityNon-carcinogens0.9604
BiodegradationReady biodegradable0.9261
Rat acute toxicity0.8753 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.958
hERG inhibition (predictor II)Non-inhibitor0.9522
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
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-066s-0931000000-f283886e60a0fc2d142c
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0ldj-0931000000-bee54bd8f09322c97184
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0900000000-b09944a9fb6b31e38cc8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ea-2900000000-00cc1bba57550100b44a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9300000000-886f06847a343d9a59b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-273df9b1216e7fc46777
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-6900000000-d2d6f261629cd06b8248
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-88a02c20e38a5ca6b91c

Taxonomy

Description
This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Hexose monosaccharide / Oxane / Secondary alcohol / Hemiacetal / Oxacycle / Organoheterocyclic compound / Polyol / Hydrocarbon derivative / Primary alcohol / Alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-allose, allopyranose (CHEBI:4093) / Aldoses (C01487)

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Monosaccharide transmembrane transporter activity
Specific Function
Part of the binding-protein-dependent transport system AlsBAC for D-allose.
Gene Name
alsB
Uniprot ID
P39265
Uniprot Name
D-allose-binding periplasmic protein
Molecular Weight
32909.63 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:58