4-Deoxylactose
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Identification
- Generic Name
- 4-Deoxylactose
- DrugBank Accession Number
- DB02065
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 326.2971
Monoisotopic: 326.121296924 - Chemical Formula
- C12H22O10
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycosyl transferase Not Available Neisseria 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 445801
- PubChem Substance
- 46506293
- ChemSpider
- 393332
- ZINC
- ZINC000005851340
- PDB Entries
- 1ga8
Clinical Trials
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
Property Value Source Water Solubility 550.0 mg/mL ALOGPS logP -3.2 ALOGPS logP -4 Chemaxon logS 0.23 ALOGPS pKa (Strongest Acidic) 11.27 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 169.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 67.24 m3·mol-1 Chemaxon Polarizability 30.62 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.848 Blood Brain Barrier + 0.5297 Caco-2 permeable - 0.8886 P-glycoprotein substrate Substrate 0.5191 P-glycoprotein inhibitor I Non-inhibitor 0.726 P-glycoprotein inhibitor II Non-inhibitor 0.9089 Renal organic cation transporter Non-inhibitor 0.8502 CYP450 2C9 substrate Non-substrate 0.8449 CYP450 2D6 substrate Non-substrate 0.8853 CYP450 3A4 substrate Non-substrate 0.6647 CYP450 1A2 substrate Non-inhibitor 0.9631 CYP450 2C9 inhibitor Non-inhibitor 0.9621 CYP450 2D6 inhibitor Non-inhibitor 0.9379 CYP450 2C19 inhibitor Non-inhibitor 0.9398 CYP450 3A4 inhibitor Non-inhibitor 0.9683 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9472 Ames test Non AMES toxic 0.9304 Carcinogenicity Non-carcinogens 0.956 Biodegradation Not ready biodegradable 0.6059 Rat acute toxicity 1.1640 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9594 hERG inhibition (predictor II) Non-inhibitor 0.802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0902000000-fd16c09ddb251ee9552c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0139000000-55beae437e448fe3dd21 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-3901000000-9c5ce5b1b58c624c908b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0570-1295000000-7535d8bab75db736561f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kk-5950000000-c6a10ce41e96c95ab2b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bvi-9830000000-2d7a73404b699f3807ca Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.73543 predictedDeepCCS 1.0 (2019) [M+H]+ 161.60127 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.44292 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycosyl 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