2-phospho-D-glyceric acid
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Identification
- Generic Name
- 2-phospho-D-glyceric acid
- DrugBank Accession Number
- DB01709
- Background
A 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 186.0572
Monoisotopic: 185.99293909 - Chemical Formula
- C3H7O7P
- Synonyms
- 2-phospho-D-glycerate
- D-glycerate 2-phosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-dehydro-3-deoxyphosphooctonate aldolase Not Available Aquifex aeolicus (strain VF5) U2,3-bisphosphoglycerate-independent phosphoglycerate mutase Not Available Geobacillus stearothermophilus UTriosephosphate isomerase Not Available Plasmodium falciparum UBeta-enolase Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
Pathway Category Gluconeogenesis Metabolic Glycogenosis, Type IC Disease Glycogenosis, Type IA. Von Gierke Disease Disease Glycolysis Metabolic Glycogenosis, Type VII. Tarui Disease Disease Phosphoenolpyruvate Carboxykinase Deficiency 1 (PEPCK1) Disease Glycogenosis, Type IB Disease Glycogen Storage Disease Type 1A (GSD1A) or Von Gierke Disease Disease Fructose-1,6-diphosphatase Deficiency Disease Triosephosphate Isomerase Disease Fanconi-Bickel Syndrome Disease Warburg Effect Metabolic - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Sugar acids and derivatives
- Alternative Parents
- Monoalkyl phosphates / Beta hydroxy acids and derivatives / Monosaccharides / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glyceric_acid / Hydrocarbon derivative / Hydroxy acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2-phosphoglyceric acid (CHEBI:17835)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DZ2LFC6KEU
- CAS number
- Not Available
- InChI Key
- GXIURPTVHJPJLF-UWTATZPHSA-N
- InChI
- InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
- IUPAC Name
- (2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
- SMILES
- OC[C@@H](OP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003391
- KEGG Compound
- C00631
- PubChem Compound
- 439278
- PubChem Substance
- 46506872
- ChemSpider
- 388411
- ChEBI
- 17835
- ZINC
- ZINC000003869232
- PDBe Ligand
- 2PG
- PDB Entries
- 1eqj / 1o5x / 1o98 / 1o99 / 1one / 1p43 / 1pe1 / 1zji / 2al1 / 2al2 … show 30 more
Clinical Trials
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
Property Value Source Water Solubility 20.3 mg/mL ALOGPS logP -2.2 ALOGPS logP -1.6 Chemaxon logS -0.96 ALOGPS pKa (Strongest Acidic) 0.81 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 31.26 m3·mol-1 Chemaxon Polarizability 13.36 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9403 Blood Brain Barrier + 0.9382 Caco-2 permeable - 0.7554 P-glycoprotein substrate Non-substrate 0.7893 P-glycoprotein inhibitor I Non-inhibitor 0.9051 P-glycoprotein inhibitor II Non-inhibitor 0.9223 Renal organic cation transporter Non-inhibitor 0.933 CYP450 2C9 substrate Non-substrate 0.8132 CYP450 2D6 substrate Non-substrate 0.8497 CYP450 3A4 substrate Non-substrate 0.6523 CYP450 1A2 substrate Non-inhibitor 0.9177 CYP450 2C9 inhibitor Non-inhibitor 0.8961 CYP450 2D6 inhibitor Non-inhibitor 0.9223 CYP450 2C19 inhibitor Non-inhibitor 0.8942 CYP450 3A4 inhibitor Non-inhibitor 0.9474 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9754 Ames test Non AMES toxic 0.8232 Carcinogenicity Non-carcinogens 0.704 Biodegradation Ready biodegradable 0.8083 Rat acute toxicity 2.0931 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9726 hERG inhibition (predictor II) Non-inhibitor 0.9122
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.6165094 predictedDarkChem Lite v0.1.0 [M-H]- 134.7537094 predictedDarkChem Lite v0.1.0 [M-H]- 123.041275 predictedDeepCCS 1.0 (2019) [M+H]+ 133.9695094 predictedDarkChem Lite v0.1.0 [M+H]+ 135.1015094 predictedDarkChem Lite v0.1.0 [M+H]+ 126.11243 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.2533094 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.1783094 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.38127 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Uniprot Name
- 2-dehydro-3-deoxyphosphooctonate aldolase
- Molecular Weight
- 29734.17 Da
References
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Essential for rapid growth and for sporulation. Catalyzes the interconversion of 2-phosphoglycerate (2-PGA) and 3-phosphoglycerate (3-PGA).
- Gene Name
- gpmI
- Uniprot ID
- Q9X519
- Uniprot Name
- 2,3-bisphosphoglycerate-independent phosphoglycerate mutase
- Molecular Weight
- 57002.48 Da
References
3. DetailsTriosephosphate isomerase
- Kind
- Protein
- Organism
- Plasmodium falciparum
- Pharmacological action
- Unknown
- General Function
- Triose-phosphate isomerase activity
- Specific Function
- Not Available
- Gene Name
- TPI
- Uniprot ID
- Q07412
- Uniprot Name
- Triosephosphate isomerase
- Molecular Weight
- 27934.505 Da
References
4. DetailsBeta-enolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphopyruvate hydratase activity
- Specific Function
- Appears to have a function in striated muscle development and regeneration.
- Gene Name
- ENO3
- Uniprot ID
- P13929
- Uniprot Name
- Beta-enolase
- Molecular Weight
- 46986.485 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51