NAV

D-Glycero-D-Mannopyranose-7-Phosphate

Identification

Generic Name
D-Glycero-D-Mannopyranose-7-Phosphate
DrugBank Accession Number
DB02470
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 290.1618
Monoisotopic: 290.040283212
Chemical Formula
C7H15O10P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphoheptose isomeraseNot AvailablePseudomonas 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

General References
Not Available
PubChem Compound
449154
PubChem Substance
46506671
ChemSpider
395763
ChEBI
43786
ZINC
ZINC000004097442
PDBe Ligand
M7P
PDB Entries
1x92 / 2xbl / 5lu5 / 5lu7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility34.6 mg/mLALOGPS
logP-2.3ALOGPS
logP-3.7Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area177.14 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity52.76 m3·mol-1Chemaxon
Polarizability23.24 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9896
Blood Brain Barrier+0.7947
Caco-2 permeable-0.728
P-glycoprotein substrateNon-substrate0.6176
P-glycoprotein inhibitor INon-inhibitor0.8024
P-glycoprotein inhibitor IINon-inhibitor0.992
Renal organic cation transporterNon-inhibitor0.9252
CYP450 2C9 substrateNon-substrate0.8106
CYP450 2D6 substrateNon-substrate0.8365
CYP450 3A4 substrateNon-substrate0.5809
CYP450 1A2 substrateNon-inhibitor0.9238
CYP450 2C9 inhibitorNon-inhibitor0.9163
CYP450 2D6 inhibitorNon-inhibitor0.9184
CYP450 2C19 inhibitorNon-inhibitor0.9038
CYP450 3A4 inhibitorNon-inhibitor0.9742
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9835
Ames testNon AMES toxic0.7901
CarcinogenicityNon-carcinogens0.9242
BiodegradationReady biodegradable0.6286
Rat acute toxicity2.1401 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9279
hERG inhibition (predictor II)Non-inhibitor0.8916
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006t-9570000000-5b53ea77b6e3a57227b3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0690000000-3d9cff8ddc62cbba23f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-5090000000-30b44c66e6d52abc92ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9600000000-c81b703e4745530833c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-d0fb72eb0be48db1ed5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-9000000000-1684ff41fc43f4789145
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-9bbc041a48805948beff
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.38152
predicted
DeepCCS 1.0 (2019)
[M+H]+147.27693
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.93272
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphoheptose 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17