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Identification
NameD-Glucose in Linear Form
Accession NumberDB01914  (EXPT01609)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number815-92-9
WeightAverage: 180.1559
Monoisotopic: 180.063388116
Chemical FormulaC6H12O6
InChI KeyGZCGUPFRVQAUEE-FSIIMWSLSA-N
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
IUPAC Name
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILES
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Monosaccharide
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8269
Blood Brain Barrier+0.5569
Caco-2 permeable-0.8842
P-glycoprotein substrateNon-substrate0.6771
P-glycoprotein inhibitor INon-inhibitor0.9568
P-glycoprotein inhibitor IINon-inhibitor0.9378
Renal organic cation transporterNon-inhibitor0.9388
CYP450 2C9 substrateNon-substrate0.8595
CYP450 2D6 substrateNon-substrate0.8847
CYP450 3A4 substrateNon-substrate0.7206
CYP450 1A2 substrateNon-inhibitor0.8505
CYP450 2C9 substrateNon-inhibitor0.9411
CYP450 2D6 substrateNon-inhibitor0.9366
CYP450 2C19 substrateNon-inhibitor0.942
CYP450 3A4 substrateNon-inhibitor0.9065
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9652
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.8077
BiodegradationReady biodegradable0.9596
Rat acute toxicity1.0110 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.9385
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility261.0 mg/mLALOGPS
logP-2.4ALOGPS
logP-3.6ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.35 m3·mol-1ChemAxon
Polarizability16.28 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Xylose isomerase

Kind: protein

Organism: Streptomyces olivochromogenes

Pharmacological action: unknown

Components

Name UniProt ID Details
Xylose isomerase P15587 Details

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
  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

2. Endoglucanase F

Kind: protein

Organism: Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)

Pharmacological action: unknown

Components

Name UniProt ID Details
Endoglucanase F P37698 Details

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
  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

3. Maltose-binding periplasmic protein

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Maltose-binding periplasmic protein P0AEX9 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16