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Identification
Name1,6-Fructose Diphosphate (Linear Form)
Accession NumberDB02512  (EXPT00120)
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 numberNot Available
WeightAverage: 340.1157
Monoisotopic: 339.996048936
Chemical FormulaC6H14O12P2
InChI KeyXPYBSIWDXQFNMH-PQLUHFTBSA-N
InChI
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1
IUPAC Name
{[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid
SMILES
O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentGlycerone phosphates
Alternative Parents
Substituents
  • Glycerone phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Monosaccharide
  • Beta-hydroxy ketone
  • Beta-ketoaldehyde
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Hydrocarbon derivative
  • 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
Metabolism
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-0.9591
Blood Brain Barrier+0.8106
Caco-2 permeable-0.7659
P-glycoprotein substrateNon-substrate0.6232
P-glycoprotein inhibitor INon-inhibitor0.8692
P-glycoprotein inhibitor IINon-inhibitor0.9469
Renal organic cation transporterNon-inhibitor0.9432
CYP450 2C9 substrateNon-substrate0.8367
CYP450 2D6 substrateNon-substrate0.8426
CYP450 3A4 substrateNon-substrate0.6432
CYP450 1A2 substrateNon-inhibitor0.9066
CYP450 2C9 substrateNon-inhibitor0.9026
CYP450 2D6 substrateNon-inhibitor0.9104
CYP450 2C19 substrateNon-inhibitor0.8745
CYP450 3A4 substrateNon-inhibitor0.9437
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9786
Ames testNon AMES toxic0.8305
CarcinogenicityNon-carcinogens0.712
BiodegradationReady biodegradable0.5086
Rat acute toxicity2.1060 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9578
hERG inhibition (predictor II)Non-inhibitor0.8762
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility13.6 mg/mLALOGPS
logP-1.6ALOGPS
logP-3.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area211.28 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.31 m3·mol-1ChemAxon
Polarizability25.23 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
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. Fructose-bisphosphate aldolase B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fructose-bisphosphate aldolase B P05062 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. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Fructose-bisphosphate aldolase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fructose-bisphosphate aldolase A P04075 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. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18