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Identification
NameFructose-1,6-Diphosphate
Accession NumberDB04551  (EXPT01395)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 340.1157
Monoisotopic: 339.996048936
Chemical FormulaC6H14O12P2
InChI KeyRNBGYGVWRKECFJ-JGWLITMVSA-N
InChI
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m1/s1
IUPAC Name
{[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid
SMILES
O[C@@H]1[C@@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassMonosaccharides
Direct parentPentose Phosphates
Alternative parentsC-glycosyl Compounds; Monosaccharide Phosphates; Organophosphate Esters; Organic Phosphoric Acids; Tetrahydrofurans; Oxolanes; Hemiacetals; 1,2-Diols; Secondary Alcohols; Polyamines
Substituentsglycosyl compound; c-glycosyl compound; monosaccharide phosphate; organic phosphate; phosphoric acid ester; tetrahydrofuran; oxolane; secondary alcohol; 1,2-diol; hemiacetal; polyol; polyamine; ether; alcohol
Classification descriptionThis compound belongs to the pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
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
Property Value Probability
Human Intestinal Absorption - 0.9869
Blood Brain Barrier + 0.861
Caco-2 permeable - 0.7258
P-glycoprotein substrate Non-substrate 0.6486
P-glycoprotein inhibitor I Non-inhibitor 0.7814
P-glycoprotein inhibitor II Non-inhibitor 0.9866
Renal organic cation transporter Non-inhibitor 0.9078
CYP450 2C9 substrate Non-substrate 0.8227
CYP450 2D6 substrate Non-substrate 0.8283
CYP450 3A4 substrate Non-substrate 0.5902
CYP450 1A2 substrate Non-inhibitor 0.885
CYP450 2C9 substrate Non-inhibitor 0.887
CYP450 2D6 substrate Non-inhibitor 0.9141
CYP450 2C19 substrate Non-inhibitor 0.853
CYP450 3A4 substrate Non-inhibitor 0.9808
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9835
Ames test Non AMES toxic 0.8163
Carcinogenicity Non-carcinogens 0.8938
Biodegradation Ready biodegradable 0.5232
Rat acute toxicity 2.0919 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8747
hERG inhibition (predictor II) Non-inhibitor 0.8611
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.61e+01 g/lALOGPS
logP-1.5ALOGPS
logP-3ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)0.89ChemAxon
pKa (strongest basic)-3.7ChemAxon
physiological charge-4ChemAxon
hydrogen acceptor count10ChemAxon
hydrogen donor count7ChemAxon
polar surface area203.44ChemAxon
rotatable bond count6ChemAxon
refractivity58.11ChemAxon
polarizability25.58ChemAxon
number of rings1ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Hiroshi Nakajima, Masaaki Onda, Ryoichi Turutani, Hayato Ishihara, “Process for producing fructose-1,6-diphosphate.” U.S. Patent US5094947, issued January, 1981.

US5094947
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46937007
PubChem Substance46506743
ChEBI28013
ChEMBL
HETFBP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glycerol kinase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycerol kinase P0A6F3 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. Pyruvate kinase PKLR

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyruvate kinase PKLR P30613 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

Transporters

1. Solute carrier organic anion transporter family member 2A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Solute carrier organic anion transporter family member 2A1 Q92959 Details

References:

  1. Chan BS, Endo S, Kanai N, Schuster VL: Identification of lactate as a driving force for prostanoid transport by prostaglandin transporter PGT. Am J Physiol Renal Physiol. 2002 Jun;282(6):F1097-102. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:25