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Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose

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Overview

Structure
DrugBank ID
DB02357
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose
DrugBank Accession Number
DB02357
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 356.3231
Monoisotopic: 356.13186161
Chemical Formula
C13H24O11
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hydrocarbon derivative / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane / Polyol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WOKXHOIRHHAHDA-ZEEOCKJESA-N
InChI
InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1
IUPAC Name
(2R,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OC)[C@@]2([H])O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
3080923
PubChem Substance
46507182
ChemSpider
2338635
ZINC
ZINC000013508664
PDBe Ligand
MDM
PDB Entries
1niv

Clinical Trials

Clinical Trials
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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 Solubility570.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-4.1Chemaxon
logS0.2ALOGPS
pKa (Strongest Acidic)11.94Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area178.53 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity73.09 m3·mol-1Chemaxon
Polarizability32.91 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8804
Blood Brain Barrier-0.6969
Caco-2 permeable-0.8373
P-glycoprotein substrateSubstrate0.5517
P-glycoprotein inhibitor INon-inhibitor0.7223
P-glycoprotein inhibitor IINon-inhibitor0.9015
Renal organic cation transporterNon-inhibitor0.807
CYP450 2C9 substrateNon-substrate0.8019
CYP450 2D6 substrateNon-substrate0.8814
CYP450 3A4 substrateNon-substrate0.5958
CYP450 1A2 substrateNon-inhibitor0.9587
CYP450 2C9 inhibitorNon-inhibitor0.9381
CYP450 2D6 inhibitorNon-inhibitor0.9408
CYP450 2C19 inhibitorNon-inhibitor0.9144
CYP450 3A4 inhibitorNon-inhibitor0.9727
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.883
Ames testNon AMES toxic0.8185
CarcinogenicityNon-carcinogens0.9625
BiodegradationNot ready biodegradable0.7068
Rat acute toxicity1.2031 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9451
hERG inhibition (predictor II)Non-inhibitor0.8608
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a71-0709000000-2190e19bd8af51e9827c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0439000000-f451559d76a895952cb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02dj-4933000000-e18e76ae70bbeba53184
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-114m-5493000000-1fba5a8bce07c97c8a28
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0564-5690000000-ccbbaead83b60b37ae12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9530000000-55c97406639571c1b574
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]-178.6002877
predicted
DarkChem Lite v0.1.0
[M-H]-163.47371
predicted
DeepCCS 1.0 (2019)
[M+H]+180.4056877
predicted
DarkChem Lite v0.1.0
[M+H]+165.35814
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.6188877
predicted
DarkChem Lite v0.1.0
[M+Na]+171.40135
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15