NAV

L-Glycero-D-Manno-Heptopyranose

Identification

Generic Name
L-Glycero-D-Manno-Heptopyranose
DrugBank Accession Number
DB04526
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 210.1819
Monoisotopic: 210.073952802
Chemical Formula
C7H14O7
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
UFerrichrome-iron receptorNot AvailableEscherichia 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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharides
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Oxacycle / Oxane / Polyol / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
aldoheptose (CHEBI:42976)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BGWQRWREUZVRGI-QQABCQGCSA-N
InChI
InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1
IUPAC Name
(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
SMILES
[H][C@](O)(CO)[C@@]1([H])O[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
125414
PubChem Substance
46504518
ChemSpider
111594
ChEBI
42976
PDBe Ligand
GMH
PDB Entries
1fcp / 1fi1 / 1qff / 1qfg / 1qjq / 1qkc / 2fcp / 2grx / 2rib / 2ric …
show 11 more

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 Solubility485.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-3.6Chemaxon
logS0.36ALOGPS
pKa (Strongest Acidic)11.29Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area130.61 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.89 m3·mol-1Chemaxon
Polarizability18.93 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8086
Blood Brain Barrier+0.5791
Caco-2 permeable-0.8317
P-glycoprotein substrateNon-substrate0.6347
P-glycoprotein inhibitor INon-inhibitor0.9448
P-glycoprotein inhibitor IINon-inhibitor0.9776
Renal organic cation transporterNon-inhibitor0.908
CYP450 2C9 substrateNon-substrate0.8324
CYP450 2D6 substrateNon-substrate0.8804
CYP450 3A4 substrateNon-substrate0.6863
CYP450 1A2 substrateNon-inhibitor0.9804
CYP450 2C9 inhibitorNon-inhibitor0.9726
CYP450 2D6 inhibitorNon-inhibitor0.953
CYP450 2C19 inhibitorNon-inhibitor0.9732
CYP450 3A4 inhibitorNon-inhibitor0.9484
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9771
Ames testNon AMES toxic0.8735
CarcinogenicityNon-carcinogens0.9486
BiodegradationReady biodegradable0.9122
Rat acute toxicity1.1394 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9587
hERG inhibition (predictor II)Non-inhibitor0.9514
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-MSsplash10-054o-8900000000-26b1f07662917b5d4ba9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1390000000-8187633ebcecf662a002
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3090000000-f53f3d02efd1fe3e745e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9410000000-dc5489637ec0d08d83f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-9710000000-ed2e01b45e2c5ee17252
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-9000000000-012bea73fd11444f2e3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4efac2e343d44b7b9b94
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]-146.337784
predicted
DarkChem Lite v0.1.0
[M-H]-138.32274
predicted
DeepCCS 1.0 (2019)
[M+H]+146.441284
predicted
DarkChem Lite v0.1.0
[M+H]+140.36772
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.075884
predicted
DarkChem Lite v0.1.0
[M+Na]+146.54736
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ferrichrome-iron receptor
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 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 June 12, 2020 16:52