Identification
- Generic Name
- Heptyl 1-Thiohexopyranoside
- DrugBank Accession Number
- DB04450
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Heptyl 1-Thiohexopyranoside (DB04450)
- Weight
- Average: 294.408
Monoisotopic: 294.150094632 - Chemical Formula
- C13H26O5S
- 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 URhodopsin Not Available Humans UNADPH:ferredoxin reductase Not Available Rhodobacter capsulatus UAcyl carrier protein Not Available Escherichia coli (strain K12) UBiotin biosynthesis cytochrome P450 Not Available Bacillus subtilis (strain 168) - 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
- Hexoses / Oxanes / Monothioacetals / Secondary alcohols / Sulfenyl compounds / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hexose monosaccharide / Hydrocarbon derivative / Monosaccharide / Monothioacetal / Organoheterocyclic compound / Organosulfur 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
- HPEGNLMTTNTJSP-LBELIVKGSA-N
- InChI
- InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(SCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656917
- PubChem Substance
- 46507158
- ChemSpider
- 571166
- ZINC
- ZINC000016052385
- PDBe Ligand
- HTG
- PDB Entries
- 1u19 / 2bgi / 2g87 / 2hpy / 2ped / 2pl6 / 2pl7 / 2vnh / 2vni / 2vnj … show 40 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 10.1 mg/mL ALOGPS logP 1.24 ALOGPS logP 0.98 Chemaxon logS -1.5 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 8 Chemaxon Refractivity 74.52 m3·mol-1 Chemaxon Polarizability 32.37 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Photoreceptor activity
- Specific Function
- Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
- Gene Name
- RHO
- Uniprot ID
- P08100
- Uniprot Name
- Rhodopsin
- Molecular Weight
- 38892.335 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
- Rhodobacter capsulatus
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- fpr
- Uniprot ID
- Q9L6V3
- Uniprot Name
- NADPH:ferredoxin reductase
- Molecular Weight
- 30402.685 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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Carrier of the growing fatty acid chain in fatty acid biosynthesis.
- Specific Function
- Acp phosphopantetheine attachment site binding involved in fatty acid biosynthetic process
- Gene Name
- acpP
- Uniprot ID
- P0A6A8
- Uniprot Name
- Acyl carrier protein
- Molecular Weight
- 8639.455 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
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
- Specific Function
- Catalyzes the C-C bond cleavage of fatty acid linked to acyl carrier protein (ACP) to generate pimelic acid for biotin biosynthesis. It has high affinity for long-chain fatty acids with the greates...
- Gene Name
- bioI
- Uniprot ID
- P53554
- Uniprot Name
- Biotin biosynthesis cytochrome P450
- Molecular Weight
- 44864.93 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52