Identification
- Generic Name
- Pyridoxine phosphate
- DrugBank Accession Number
- DB02209
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pyridoxine phosphate (DB02209)
- Weight
- Average: 249.1577
Monoisotopic: 249.040223633 - Chemical Formula
- C8H12NO6P
- Synonyms
- Pyridoxine 5-phosphate
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 UPyridoxine 5'-phosphate synthase Not Available Escherichia coli (strain K12) UOrnithine decarboxylase 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 Vitamin B6 Metabolism Metabolic Hypophosphatasia Disease - Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 pyridoxine-5'-phosphates. These are pyridoxines that carry a phosphate group at the 5-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridoxines
- Direct Parent
- Pyridoxine-5'-phosphates
- Alternative Parents
- Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Methylpyridine / Monoalkyl phosphate show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- vitamin B6 phosphate (CHEBI:28803)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RG20W8WYLS
- CAS number
- 447-05-2
- InChI Key
- WHOMFKWHIQZTHY-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
- IUPAC Name
- {[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
- SMILES
- CC1=NC=C(COP(O)(O)=O)C(CO)=C1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001319
- KEGG Compound
- C00627
- PubChem Compound
- 1055
- PubChem Substance
- 46505900
- ChemSpider
- 1026
- ChEBI
- 28803
- ZINC
- ZINC000001532705
- PDBe Ligand
- PXP
- PDB Entries
- 1ho4 / 1szr / 3o6d / 7ubq
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 9.41 mg/mL ALOGPS logP -0.8 ALOGPS logP -3.6 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 5.55 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.11 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 54.98 m3·mol-1 Chemaxon Polarizability 21.73 Å3 Chemaxon Number of Rings 1 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 - 0.6844 Blood Brain Barrier + 0.7967 Caco-2 permeable - 0.7018 P-glycoprotein substrate Non-substrate 0.5592 P-glycoprotein inhibitor I Non-inhibitor 0.8792 P-glycoprotein inhibitor II Non-inhibitor 0.9619 Renal organic cation transporter Non-inhibitor 0.8607 CYP450 2C9 substrate Non-substrate 0.6672 CYP450 2D6 substrate Non-substrate 0.7836 CYP450 3A4 substrate Non-substrate 0.5766 CYP450 1A2 substrate Non-inhibitor 0.8561 CYP450 2C9 inhibitor Non-inhibitor 0.873 CYP450 2D6 inhibitor Non-inhibitor 0.8105 CYP450 2C19 inhibitor Non-inhibitor 0.7703 CYP450 3A4 inhibitor Non-inhibitor 0.8749 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8244 Ames test Non AMES toxic 0.7483 Carcinogenicity Non-carcinogens 0.8874 Biodegradation Not ready biodegradable 0.6901 Rat acute toxicity 1.8045 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6962 hERG inhibition (predictor II) Non-inhibitor 0.7864
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9530000000-1e967afad92165e82bee Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-4290000000-c339ce2b97310fcd6414 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-005a-9020000000-d6ac13e617a206b33355 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0910000000-dbe0760075374b550dc5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-962cd48ee45a1c95e446 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl9-0900000000-ff60a95d7d62778f8d0b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.992358 predictedDarkChem Lite v0.1.0 [M-H]- 157.029758 predictedDarkChem Lite v0.1.0 [M-H]- 156.419858 predictedDarkChem Lite v0.1.0 [M-H]- 148.87648 predictedDeepCCS 1.0 (2019) [M+H]+ 156.712558 predictedDarkChem Lite v0.1.0 [M+H]+ 157.217858 predictedDarkChem Lite v0.1.0 [M+H]+ 157.114958 predictedDarkChem Lite v0.1.0 [M+H]+ 151.23448 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.130658 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.027158 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.758458 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.76555 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxine 5'-phosphate synthase activity
- Specific Function
- Catalyzes the complicated ring closure reaction between the two acyclic compounds 1-deoxy-D-xylulose-5-phosphate (DXP) and 3-amino-2-oxopropyl phosphate (1-amino-acetone-3-phosphate or AAP) to form...
- Gene Name
- pdxJ
- Uniprot ID
- P0A794
- Uniprot Name
- Pyridoxine 5'-phosphate synthase
- Molecular Weight
- 26384.01 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Key enzyme of polyamine biosynthesis that converts ornithine into putrescine, which is the precursor for the polyamines, spermidine and spermine.
- Gene Name
- ODC1
- Uniprot ID
- P11926
- Uniprot Name
- Ornithine decarboxylase
- Molecular Weight
- 51147.73 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]
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Pyridoxamine-phosphate oxidase activity
- Specific Function
- Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
- Gene Name
- PNPO
- Uniprot ID
- Q9NVS9
- Uniprot Name
- Pyridoxine-5'-phosphate oxidase
- Molecular Weight
- 29987.79 Da
References
- Zhang L, Zhou D, Guan W, Ren W, Sun W, Shi J, Lin Q, Zhang J, Qiao T, Ye Y, Wu Y, Zhang Y, Zuo X, Connor KL, Xu G: Pyridoxine 5'-phosphate oxidase is a novel therapeutic target and regulated by the TGF-beta signalling pathway in epithelial ovarian cancer. Cell Death Dis. 2017 Dec 13;8(12):3214. doi: 10.1038/s41419-017-0050-3. [Article]
- di Salvo ML, Mastrangelo M, Nogues I, Tolve M, Paiardini A, Carducci C, Mei D, Montomoli M, Tramonti A, Guerrini R, Contestabile R, Leuzzi V: Pyridoxine-5'-phosphate oxidase (Pnpo) deficiency: Clinical and biochemical alterations associated with the C.347g>A (P..Arg116gln) mutation. Mol Genet Metab. 2017 Sep;122(1-2):135-142. doi: 10.1016/j.ymgme.2017.08.003. Epub 2017 Aug 12. [Article]
- Musayev FN, Di Salvo ML, Ko TP, Schirch V, Safo MK: Structure and properties of recombinant human pyridoxine 5'-phosphate oxidase. Protein Sci. 2003 Jul;12(7):1455-63. doi: 10.1110/ps.0356203. [Article]
- Kind
- Protein
- Organism
- Ensifer meliloti
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Hydrolase activity
- Specific Function
- Not Available
- Gene Name
- pdxP
- Uniprot ID
- A7BK78
- Uniprot Name
- Pyridoxine 5'-phosphate phosphatase
- Molecular Weight
- 26426.82 Da
References
- Nagahashi Y, Tazoe M, Hoshino T: Cloning of the pyridoxine 5'-phosphate phosphatase gene (pdxP) and vitamin B6 production in pdxP recombinant Sinorhizobium meliloti. Biosci Biotechnol Biochem. 2008 Feb;72(2):421-7. Epub 2008 Feb 7. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52