NAV

Glucosaminyl-(Alpha-6)-D-Myo-Inositol

Identification

Generic Name
Glucosaminyl-(Alpha-6)-D-Myo-Inositol
DrugBank Accession Number
DB03779
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 341.3117
Monoisotopic: 341.132195961
Chemical Formula
C12H23NO10
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U1-phosphatidylinositol phosphodiesteraseNot AvailableBacillus cereus
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 aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Aminocyclitol glycosides
Alternative Parents
O-glycosyl compounds / Cyclohexanols / Oxanes / Monosaccharides / Cyclitols and derivatives / 1,2-aminoalcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols
show 3 more
Substituents
1,2-aminoalcohol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino cyclitol glycoside / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol / Glycosyl compound
show 14 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
monosaccharide derivative, D-glucosaminide (CHEBI:44230)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HEPUIGACZYVUCD-YZRQSVRMSA-N
InChI
InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
IUPAC Name
(1R,2R,3R,4R,5S,6R)-6-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
SMILES
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0011668
KEGG Compound
C15658
PubChem Compound
445937
PubChem Substance
46508584
ChEBI
44230
ZINC
ZINC000100069882
PDBe Ligand
MYG
PDB Entries
1gym

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 Solubility387.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-5.7Chemaxon
logS0.05ALOGPS
pKa (Strongest Acidic)12.25Chemaxon
pKa (Strongest Basic)8.13Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area206.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity69.85 m3·mol-1Chemaxon
Polarizability31.59 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8814
Blood Brain Barrier-0.8993
Caco-2 permeable-0.8
P-glycoprotein substrateNon-substrate0.7037
P-glycoprotein inhibitor INon-inhibitor0.7579
P-glycoprotein inhibitor IINon-inhibitor0.8411
Renal organic cation transporterNon-inhibitor0.8826
CYP450 2C9 substrateNon-substrate0.811
CYP450 2D6 substrateNon-substrate0.8517
CYP450 3A4 substrateNon-substrate0.6617
CYP450 1A2 substrateNon-inhibitor0.9116
CYP450 2C9 inhibitorNon-inhibitor0.8839
CYP450 2D6 inhibitorNon-inhibitor0.9161
CYP450 2C19 inhibitorNon-inhibitor0.8375
CYP450 3A4 inhibitorNon-inhibitor0.9442
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8545
Ames testNon AMES toxic0.7835
CarcinogenicityNon-carcinogens0.9685
BiodegradationReady biodegradable0.5274
Rat acute toxicity1.4503 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9686
hERG inhibition (predictor II)Non-inhibitor0.8823
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-MSsplash10-0759-9365000000-8c6da9786f7f394906d0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0209000000-f8a5523dda7da16b32fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0429000000-1a4aad9d372e019ae351
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-1921000000-6f36d16dfc24aa4f56d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pbc-6291000000-d1f72f52f042d9279ba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2490000000-04622083cb827d6844ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-8590000000-7c5917a4680fe739aada
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]-174.693943
predicted
DarkChem Lite v0.1.0
[M-H]-175.67097
predicted
DeepCCS 1.0 (2019)
[M+H]+174.846443
predicted
DarkChem Lite v0.1.0
[M+H]+177.5753
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.380143
predicted
DarkChem Lite v0.1.0
[M+Na]+183.31573
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 1-phosphatidylinositol phosphodiesterase
Kind
Protein
Organism
Bacillus cereus
Pharmacological action
Unknown
General Function
Phosphoric diester hydrolase activity
Specific Function
Cleaves glycosylphosphatidylinositol (GPI) and phosphatidylinositol (PI) anchors but not PI phosphates.
Gene Name
Not Available
Uniprot ID
P14262
Uniprot Name
1-phosphatidylinositol phosphodiesterase
Molecular Weight
38108.93 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