D-Glycero-D-Mannopyranose-7-Phosphate
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Identification
- Generic Name
- D-Glycero-D-Mannopyranose-7-Phosphate
- DrugBank Accession Number
- DB02470
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 290.1618
Monoisotopic: 290.040283212 - Chemical Formula
- C7H15O10P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphoheptose isomerase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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
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- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Monoalkyl phosphates
- Alternative Parents
- Oxanes / Monosaccharides / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide / Organic oxide / Organic oxygen compound / Organoheterocyclic compound / Organooxygen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- D-glycero-D-manno-heptose 7-phosphate (CHEBI:43786)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SDADNVAZGVDAIM-QTNLNCNHSA-N
- InChI
- InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1
- IUPAC Name
- [(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]phosphonic acid
- SMILES
- [H][C@@](O)(COP(O)(O)=O)[C@@]1([H])O[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
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 34.6 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.7 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 177.14 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 52.76 m3·mol-1 Chemaxon Polarizability 23.24 Å3 Chemaxon Number of Rings 1 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 - 0.9896 Blood Brain Barrier + 0.7947 Caco-2 permeable - 0.728 P-glycoprotein substrate Non-substrate 0.6176 P-glycoprotein inhibitor I Non-inhibitor 0.8024 P-glycoprotein inhibitor II Non-inhibitor 0.992 Renal organic cation transporter Non-inhibitor 0.9252 CYP450 2C9 substrate Non-substrate 0.8106 CYP450 2D6 substrate Non-substrate 0.8365 CYP450 3A4 substrate Non-substrate 0.5809 CYP450 1A2 substrate Non-inhibitor 0.9238 CYP450 2C9 inhibitor Non-inhibitor 0.9163 CYP450 2D6 inhibitor Non-inhibitor 0.9184 CYP450 2C19 inhibitor Non-inhibitor 0.9038 CYP450 3A4 inhibitor Non-inhibitor 0.9742 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9835 Ames test Non AMES toxic 0.7901 Carcinogenicity Non-carcinogens 0.9242 Biodegradation Ready biodegradable 0.6286 Rat acute toxicity 2.1401 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9279 hERG inhibition (predictor II) Non-inhibitor 0.8916
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-9570000000-5b53ea77b6e3a57227b3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0690000000-3d9cff8ddc62cbba23f5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-5090000000-30b44c66e6d52abc92ec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9600000000-c81b703e4745530833c7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-d0fb72eb0be48db1ed5c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-9000000000-1684ff41fc43f4789145 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-9bbc041a48805948beff 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]- 145.38152 predictedDeepCCS 1.0 (2019) [M+H]+ 147.27693 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.93272 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhosphoheptose isomerase
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the isomerization of sedoheptulose 7-phosphate in D-glycero-D-manno-heptose 7-phosphate.
- Gene Name
- gmhA
- Uniprot ID
- Q9HVZ0
- Uniprot Name
- Phosphoheptose isomerase
- Molecular Weight
- 21413.11 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17