NAV

2'-Deoxymaltose

Identification

Generic Name
2'-Deoxymaltose
DrugBank Accession Number
DB03281
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 326.2971
Monoisotopic: 326.121296924
Chemical Formula
C12H22O10
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

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 / Hemiacetals / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hemiacetal / Hydrocarbon derivative / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FDCIWBIYHZDLEG-AEEGTDTOSA-N
InChI
InChI=1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+,12-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,6S)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(CO)O1

References

General References
Not Available
PubChem Compound
17753954
PubChem Substance
46507891
ChemSpider
16743948
ZINC
ZINC000013543594
PDB Entries
1byd / 1fa2

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 Solubility545.0 mg/mLALOGPS
logP-3.2ALOGPS
logP-3.8Chemaxon
logS0.22ALOGPS
pKa (Strongest Acidic)11.98Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area169.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity66.83 m3·mol-1Chemaxon
Polarizability30.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.826
Blood Brain Barrier+0.508
Caco-2 permeable-0.8851
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.7262
P-glycoprotein inhibitor IINon-inhibitor0.8603
Renal organic cation transporterNon-inhibitor0.8302
CYP450 2C9 substrateNon-substrate0.8563
CYP450 2D6 substrateNon-substrate0.8796
CYP450 3A4 substrateNon-substrate0.6614
CYP450 1A2 substrateNon-inhibitor0.9629
CYP450 2C9 inhibitorNon-inhibitor0.961
CYP450 2D6 inhibitorNon-inhibitor0.9366
CYP450 2C19 inhibitorNon-inhibitor0.9325
CYP450 3A4 inhibitorNon-inhibitor0.9703
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9631
Ames testNon AMES toxic0.9226
CarcinogenicityNon-carcinogens0.9555
BiodegradationNot ready biodegradable0.7081
Rat acute toxicity1.2153 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9404
hERG inhibition (predictor II)Non-inhibitor0.7761
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/MSsplash10-08fu-0975000000-24a4e87adb7bc1cfba49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0932000000-09d14c62eee5ae79f1c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0196000000-361bde9a35b065a07318
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-8950000000-a3ee285bd4623b1b1db7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vi-5983000000-f1057688d29f6ad0a340
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06tg-9860000000-2aa31d85ddf62f557bc3
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]-162.04008
predicted
DeepCCS 1.0 (2019)
[M+H]+163.87949
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.94724
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52