Identification
NameErythose-4-Phosphate
Accession NumberDB03937  (EXPT01316)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII2156QF7O8M
CAS numberNot Available
WeightAverage: 200.0838
Monoisotopic: 200.008589154
Chemical FormulaC4H9O7P
InChI KeyNGHMDNPXVRFFGS-IUYQGCFVSA-N
InChI
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1
IUPAC Name
[(2R,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid
SMILES
O[[email protected]](COP(O)(O)=O)[C@@H](O)C=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
2-dehydro-3-deoxyphosphooctonate aldolaseProteinunknownNot AvailableAquifex aeolicus (strain VF5)O66496 details
Glucose-6-phosphate isomeraseProteinunknownNot AvailableHumanP06744 details
Phospho-2-dehydro-3-deoxyheptonate aldolaseProteinunknownNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)Q9WYH8 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility23.7 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.4ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.29 m3·mol-1ChemAxon
Polarizability15.41 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.793
Blood Brain Barrier+0.9171
Caco-2 permeable-0.772
P-glycoprotein substrateNon-substrate0.7084
P-glycoprotein inhibitor INon-inhibitor0.8502
P-glycoprotein inhibitor IINon-inhibitor0.9524
Renal organic cation transporterNon-inhibitor0.9528
CYP450 2C9 substrateNon-substrate0.8685
CYP450 2D6 substrateNon-substrate0.8506
CYP450 3A4 substrateNon-substrate0.6611
CYP450 1A2 substrateNon-inhibitor0.9255
CYP450 2C9 inhibitorNon-inhibitor0.9193
CYP450 2D6 inhibitorNon-inhibitor0.9282
CYP450 2C19 inhibitorNon-inhibitor0.9061
CYP450 3A4 inhibitorNon-inhibitor0.9521
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9851
Ames testNon AMES toxic0.8356
CarcinogenicityNon-carcinogens0.6513
BiodegradationReady biodegradable0.689
Rat acute toxicity2.0855 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9661
hERG inhibition (predictor II)Non-inhibitor0.9127
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)splash10-0a4i-2946000000-9443f2e925fd6a35c72cView in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)splash10-0a4i-2967000000-d813d71e392e180e1a1aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-002b-9000000000-06d71bced6df9b8baad3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-3940000000-b2cf1408c63fcd508190View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-114m-9800000000-ca839aa0d4b5ed1d26a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052v-9100000000-ce3e3be16de64b5ce20eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-054k-8900000000-951c8d2dad21e2f2c479View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-4106e1504853e25f6dffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-150345a1ab7b74a502c9View in MoNA
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentMonosaccharide phosphates
Alternative ParentsMonoalkyl phosphates / Beta-hydroxy aldehydes / Alpha-hydroxyaldehydes / Secondary alcohols / 1,2-diols / Organic oxides / Hydrocarbon derivatives
SubstituentsMonosaccharide phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Beta-hydroxy aldehyde / Alpha-hydroxyaldehyde / Secondary alcohol / 1,2-diol / Organic oxide
Molecular FrameworkAliphatic acyclic compounds
External Descriptorserythrose phosphate (CHEBI:48153 )

Targets

Kind
Protein
Organism
Aquifex aeolicus (strain VF5)
Pharmacological action
unknown
General Function:
3-deoxy-8-phosphooctulonate synthase activity
Specific Function:
Not Available
Gene Name:
kdsA
Uniprot ID:
O66496
Molecular Weight:
29734.17 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Ubiquitin protein ligase binding
Specific Function:
Besides it's role as a glycolytic enzyme, mammalian GPI can function as a tumor-secreted cytokine and an angiogenic factor (AMF) that stimulates endothelial cell motility. GPI is also a neurotrophic factor (Neuroleukin) for spinal and sensory neurons.
Gene Name:
GPI
Uniprot ID:
P06744
Molecular Weight:
63146.745 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
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
unknown
General Function:
Aldehyde-lyase activity
Specific Function:
Catalyzes the condensation of phosphoenolpyruvate (PEP) and D-erythrose-4-phosphate (E4P) giving rise to 3-deoxy-D-arabino-heptulosonate-7-phosphate (DAHP).
Gene Name:
aroF
Uniprot ID:
Q9WYH8
Molecular Weight:
37377.805 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 11, 2017 16:27