Identification
- Generic Name
- 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
- DrugBank Accession Number
- DB08558
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL (DB08558)
- Weight
- Average: 308.434
Monoisotopic: 308.165744696 - Chemical Formula
- C14H28O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase Not Available Helicobacter pylori (strain ATCC 700392 / 26695) UDiacylglycerol acyltransferase/mycolyltransferase Ag85C Not Available Mycobacterium tuberculosis UBeta-1 adrenergic receptor Not Available Humans ULactase-phlorizin hydrolase Not Available Humans - 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.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 thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Thioglycosides
- Alternative Parents
- Oxanes / Monosaccharides / Monothioacetals / Secondary alcohols / Sulfenyl compounds / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Monosaccharide / Monothioacetal / Organoheterocyclic compound / Organosulfur 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
- CGVLVOOFCGWBCS-RGDJUOJXSA-N
- InChI
- InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
- IUPAC Name
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(SCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656909
- PubChem Substance
- 99445029
- ChemSpider
- 571158
- ZINC
- ZINC000006845558
- PDBe Ligand
- SOG
- PDB Entries
- 1j2z / 1va5 / 2vt4 / 2ycx / 2ycy / 2ycz / 2ydo / 2ydv / 2zzl / 3gnp … show 23 more
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 3.67 mg/mL ALOGPS logP 1.85 ALOGPS logP 1.42 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 12.48 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 79.12 m3·mol-1 Chemaxon Polarizability 35.6 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5909 Blood Brain Barrier - 0.5438 Caco-2 permeable - 0.6631 P-glycoprotein substrate Substrate 0.6216 P-glycoprotein inhibitor I Non-inhibitor 0.8817 P-glycoprotein inhibitor II Non-inhibitor 0.8834 Renal organic cation transporter Non-inhibitor 0.8263 CYP450 2C9 substrate Non-substrate 0.8071 CYP450 2D6 substrate Non-substrate 0.8022 CYP450 3A4 substrate Non-substrate 0.5645 CYP450 1A2 substrate Non-inhibitor 0.8056 CYP450 2C9 inhibitor Non-inhibitor 0.8152 CYP450 2D6 inhibitor Non-inhibitor 0.8851 CYP450 2C19 inhibitor Non-inhibitor 0.625 CYP450 3A4 inhibitor Non-inhibitor 0.797 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8632 Ames test Non AMES toxic 0.7807 Carcinogenicity Non-carcinogens 0.9307 Biodegradation Not ready biodegradable 0.6575 Rat acute toxicity 1.8727 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9125 hERG inhibition (predictor II) Non-inhibitor 0.6428
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Helicobacter pylori (strain ATCC 700392 / 26695)
- Pharmacological action
- Unknown
- General Function
- Acyl-[acyl-carrier-protein]-udp-n-acetylglucosamine o-acyltransferase activity
- Specific Function
- Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell.
- Gene Name
- lpxA
- Uniprot ID
- O25927
- Uniprot Name
- Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
- Molecular Weight
- 29855.195 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- The antigen 85 proteins (FbpA, FbpB, FbpC) are responsible for the high affinity of mycobacteria to fibronectin, a large adhesive glycoprotein, which facilitates the attachment of M.tuberculosis to murine alveolar macrophages (AMs). They also help to maintain the integrity of the cell wall by catalyzing the transfer of mycolic acids to cell wall arabinogalactan and through the synthesis of alpha,alpha-trehalose dimycolate (TDM, cord factor). They catalyze the transfer of a mycoloyl residue from one molecule of alpha,alpha-trehalose monomycolate (TMM) to another TMM, leading to the formation of TDM.
- Specific Function
- Diacylglycerol o-acyltransferase activity
- Gene Name
- fbpC
- Uniprot ID
- P9WQN9
- Uniprot Name
- Diacylglycerol acyltransferase/mycolyltransferase Ag85C
- Molecular Weight
- 36771.025 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein activity
- Specific Function
- Beta-adrenergic receptors mediate the catecholamine-induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately e...
- Gene Name
- ADRB1
- Uniprot ID
- P08588
- Uniprot Name
- Beta-1 adrenergic receptor
- Molecular Weight
- 51322.1 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- LPH splits lactose in the small intestine.
- Gene Name
- LCT
- Uniprot ID
- P09848
- Uniprot Name
- Lactase-phlorizin hydrolase
- Molecular Weight
- 218584.77 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52