NAV

4-Deoxylactose

Identification

Generic Name
4-Deoxylactose
DrugBank Accession Number
DB02065
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
TargetActionsOrganism
UGlycosyl transferaseNot AvailableNeisseria meningitidis
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 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 / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Monosaccharide / 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
DSYGIMVFFQCOQZ-KYYLAPRMSA-N
InChI
InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1
IUPAC Name
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
[H][C@@]1(CO)C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)O1

References

General References
Not Available
PubChem Compound
445801
PubChem Substance
46506293
ChemSpider
393332
ZINC
ZINC000005851340
PDB Entries
1ga8

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 Solubility550.0 mg/mLALOGPS
logP-3.2ALOGPS
logP-4Chemaxon
logS0.23ALOGPS
pKa (Strongest Acidic)11.27Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area169.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity67.24 m3·mol-1Chemaxon
Polarizability30.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.848
Blood Brain Barrier+0.5297
Caco-2 permeable-0.8886
P-glycoprotein substrateSubstrate0.5191
P-glycoprotein inhibitor INon-inhibitor0.726
P-glycoprotein inhibitor IINon-inhibitor0.9089
Renal organic cation transporterNon-inhibitor0.8502
CYP450 2C9 substrateNon-substrate0.8449
CYP450 2D6 substrateNon-substrate0.8853
CYP450 3A4 substrateNon-substrate0.6647
CYP450 1A2 substrateNon-inhibitor0.9631
CYP450 2C9 inhibitorNon-inhibitor0.9621
CYP450 2D6 inhibitorNon-inhibitor0.9379
CYP450 2C19 inhibitorNon-inhibitor0.9398
CYP450 3A4 inhibitorNon-inhibitor0.9683
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9472
Ames testNon AMES toxic0.9304
CarcinogenicityNon-carcinogens0.956
BiodegradationNot ready biodegradable0.6059
Rat acute toxicity1.1640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9594
hERG inhibition (predictor II)Non-inhibitor0.802
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/MSsplash10-004i-0902000000-fd16c09ddb251ee9552c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0139000000-55beae437e448fe3dd21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-3901000000-9c5ce5b1b58c624c908b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0570-1295000000-7535d8bab75db736561f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-5950000000-c6a10ce41e96c95ab2b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvi-9830000000-2d7a73404b699f3807ca
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]-159.73543
predicted
DeepCCS 1.0 (2019)
[M+H]+161.60127
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.44292
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glycosyl transferase
Kind
Protein
Organism
Neisseria meningitidis
Pharmacological action
Unknown
General Function
Transferase activity, transferring glycosyl groups
Specific Function
Not Available
Gene Name
lgtC
Uniprot ID
P96945
Uniprot Name
Glycosyl transferase
Molecular Weight
35743.47 Da

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