1,6-Fructose Diphosphate (Linear Form)

Identification

Name
1,6-Fructose Diphosphate (Linear Form)
Accession Number
DB02512  (EXPT00120)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 340.1157
Monoisotopic: 339.996048936
Chemical Formula
C6H14O12P2
InChI Key
XPYBSIWDXQFNMH-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[[email protected]](COP(O)(O)=O)[[email protected]](O)[[email protected]](O)C(=O)COP(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFructose-bisphosphate aldolase BNot AvailableHuman
UFructose-bisphosphate aldolase ANot AvailableHuman
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
PubChem Compound
189150
PubChem Substance
46507105
ChemSpider
164348
ChEBI
49093
HET
P6T
PDB Entries
3gay / 5f4w

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 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.9026
CYP450 2D6 inhibitorNon-inhibitor0.9104
CYP450 2C19 inhibitorNon-inhibitor0.8745
CYP450 3A4 inhibitorNon-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
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexose phosphates
Alternative Parents
Monosaccharide phosphates / Glycerone phosphates / Monoalkyl phosphates / Beta-hydroxy ketones / Acyloins / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Organic oxides / Hydrocarbon derivatives
Substituents
Hexose phosphate / Monosaccharide phosphate / Glycerone phosphate / Monoalkyl phosphate / Acyloin / Beta-hydroxy ketone / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Alpha-hydroxy ketone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
D-tagatose 1,6-bisphosphate (CHEBI:49093)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphatidylcholine binding
Specific Function
Not Available
Gene Name
ALDOB
Uniprot ID
P05062
Uniprot Name
Fructose-bisphosphate aldolase B
Molecular Weight
39472.715 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]
  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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Tubulin binding
Specific Function
Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
Gene Name
ALDOA
Uniprot ID
P04075
Uniprot Name
Fructose-bisphosphate aldolase A
Molecular Weight
39419.675 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]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:59