Identification
- Generic Name
- 6-phospho-D-gluconic acid
- DrugBank Accession Number
- DB02076
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-phospho-D-gluconic acid (DB02076)
- Weight
- Average: 276.1352
Monoisotopic: 276.024633148 - Chemical Formula
- C6H13O10P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6-phosphogluconate dehydrogenase, decarboxylating Not Available Humans UGlucose-6-phosphate isomerase Not Available Humans UThermoresistant gluconokinase Not Available Escherichia coli (strain K12) - 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
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharide phosphates
- Alternative Parents
- Hexoses / Medium-chain hydroxy acids and derivatives / Medium-chain fatty acids / Sugar acids and derivatives / Monoalkyl phosphates / Hydroxy fatty acids / Beta hydroxy acids and derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Polyols show 5 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- gluconic acid phosphate (CHEBI:48928)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W31WK7B8U0
- CAS number
- 921-62-0
- InChI Key
- BIRSGZKFKXLSJQ-SQOUGZDYSA-N
- InChI
- InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
- IUPAC Name
- (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid
- SMILES
- O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001316
- KEGG Compound
- C00345
- PubChem Compound
- 91493
- PubChem Substance
- 46506816
- ChemSpider
- 82615
- BindingDB
- 50045357
- ChEBI
- 48928
- ChEMBL
- CHEMBL1230513
- ZINC
- ZINC000001532623
- PDBe Ligand
- 6PG
- Wikipedia
- 6-Phosphogluconic_acid
- PDB Entries
- 1dqr / 1j3r / 1ko8 / 1pgp / 1qy4 / 2cxr / 2iyo / 2w8z / 2w90 / 2zya … show 6 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 20.7 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.5 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 184.98 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 49.14 m3·mol-1 Chemaxon Polarizability 21.6 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9798 Blood Brain Barrier + 0.8794 Caco-2 permeable - 0.782 P-glycoprotein substrate Non-substrate 0.6931 P-glycoprotein inhibitor I Non-inhibitor 0.9207 P-glycoprotein inhibitor II Non-inhibitor 0.9755 Renal organic cation transporter Non-inhibitor 0.9549 CYP450 2C9 substrate Non-substrate 0.8309 CYP450 2D6 substrate Non-substrate 0.848 CYP450 3A4 substrate Non-substrate 0.6411 CYP450 1A2 substrate Non-inhibitor 0.916 CYP450 2C9 inhibitor Non-inhibitor 0.9082 CYP450 2D6 inhibitor Non-inhibitor 0.9142 CYP450 2C19 inhibitor Non-inhibitor 0.9005 CYP450 3A4 inhibitor Non-inhibitor 0.945 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9867 Ames test Non AMES toxic 0.855 Carcinogenicity Non-carcinogens 0.7714 Biodegradation Ready biodegradable 0.8123 Rat acute toxicity 2.0431 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9785 hERG inhibition (predictor II) Non-inhibitor 0.9001
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.0746603 predictedDarkChem Lite v0.1.0 [M-H]- 162.4645603 predictedDarkChem Lite v0.1.0 [M-H]- 166.4987603 predictedDarkChem Lite v0.1.0 [M-H]- 151.7912 predictedDeepCCS 1.0 (2019) [M+H]+ 161.6424603 predictedDarkChem Lite v0.1.0 [M+H]+ 161.5206603 predictedDarkChem Lite v0.1.0 [M+H]+ 165.4118603 predictedDarkChem Lite v0.1.0 [M+H]+ 154.18721 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.8225603 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.1438603 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.2064603 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.91994 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphogluconate dehydrogenase (decarboxylating) activity
- Specific Function
- Catalyzes the oxidative decarboxylation of 6-phosphogluconate to ribulose 5-phosphate and CO(2), with concomitant reduction of NADP to NADPH.
- Gene Name
- PGD
- Uniprot ID
- P52209
- Uniprot Name
- 6-phosphogluconate dehydrogenase, decarboxylating
- Molecular Weight
- 53139.56 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]
- Kind
- Protein
- Organism
- Humans
- 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 neurotrophi...
- Gene Name
- GPI
- Uniprot ID
- P06744
- Uniprot Name
- Glucose-6-phosphate isomerase
- Molecular Weight
- 63146.745 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Gluconokinase activity
- Specific Function
- Not Available
- Gene Name
- gntK
- Uniprot ID
- P46859
- Uniprot Name
- Thermoresistant gluconokinase
- Molecular Weight
- 19543.13 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52