Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Heptyl glucoside
- DrugBank Accession Number
- DB03338
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Heptyl glucoside (DB03338)
- Weight
- Average: 278.3419
Monoisotopic: 278.172938564 - Chemical Formula
- C13H26O6
- Synonyms
- 1-Heptyl beta-D-glucoside
- Heptyl beta-D-glucopyranoside
- Heptyl glucoside
- n-Heptyl beta-D-glucopyranoside
- n-Heptyl beta-D-glucoside
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism APeptidyl-prolyl cis-trans isomerase FKBP1A inhibitorHumans APeroxisome proliferator-activated receptor delta inhibitorHumans - 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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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 fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl glycosides
- Direct Parent
- Fatty acyl glycosides of mono- and disaccharides
- Alternative Parents
- Hexoses / Alkyl glycosides / O-glycosyl compounds / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl glycoside / Fatty acyl glycoside of mono- or disaccharide / Glycosyl compound / Hexose monosaccharide / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BU2OC48XBR
- CAS number
- 78617-12-6
- InChI Key
- NIDYWHLDTIVRJT-UJPOAAIJSA-N
- InChI
- InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-(heptyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1qpf / 1y0s / 2awh / 2b50 / 2baw / 2znp / 2znq / 3gz9 / 5u3q / 5u3r … show 24 more
Clinical Trials
- Clinical Trials
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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 32.1 mg/mL ALOGPS logP 0.72 ALOGPS logP 0.37 Chemaxon logS -0.94 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.38 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 68.35 m3·mol-1 Chemaxon Polarizability 31 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 - 0.5967 Blood Brain Barrier - 0.5311 Caco-2 permeable - 0.7406 P-glycoprotein substrate Substrate 0.6838 P-glycoprotein inhibitor I Non-inhibitor 0.773 P-glycoprotein inhibitor II Non-inhibitor 0.8709 Renal organic cation transporter Non-inhibitor 0.833 CYP450 2C9 substrate Non-substrate 0.8441 CYP450 2D6 substrate Non-substrate 0.8238 CYP450 3A4 substrate Non-substrate 0.5586 CYP450 1A2 substrate Non-inhibitor 0.8661 CYP450 2C9 inhibitor Non-inhibitor 0.8839 CYP450 2D6 inhibitor Non-inhibitor 0.92 CYP450 2C19 inhibitor Non-inhibitor 0.7443 CYP450 3A4 inhibitor Non-inhibitor 0.8685 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9235 Ames test Non AMES toxic 0.8908 Carcinogenicity Non-carcinogens 0.949 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 1.4828 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8624 hERG inhibition (predictor II) Non-inhibitor 0.6009
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0nmr-9430000000-5556fe1f75ebb957d498 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ta-6490000000-61278341a48585332c2b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0490000000-04b40ccd746b44d055ce Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9620000000-a00414c1e213a6db62a8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0570-9550000000-63552e80c5ebb84f479a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9420000000-eb1d598cba11fad60b99 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4m-9200000000-6b0fa63246c49cc86984 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]- 156.29309 predictedDeepCCS 1.0 (2019) [M+H]+ 158.69028 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.7304 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruits SMAD7 to ACVR1B which prevents the association of SMAD2 and SMAD3 with the activin receptor complex, thereby blocking the activin signal. May modulate the RYR1 calcium channel activity. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
- Specific Function
- activin receptor binding
- Gene Name
- FKBP1A
- Uniprot ID
- P62942
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase FKBP1A
- Molecular Weight
- 11950.665 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Ligand-activated transcription factor key mediator of energy metabolism in adipose tissues (PubMed:35675826). Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-linoleic acid and eicosapentanoic acid. Once activated by a ligand, the receptor binds to promoter elements of target genes. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the acyl-CoA oxidase gene. Decreases expression of NPC1L1 once activated by a ligand
- Specific Function
- DNA binding
- Gene Name
- PPARD
- Uniprot ID
- Q03181
- Uniprot Name
- Peroxisome proliferator-activated receptor delta
- Molecular Weight
- 49902.99 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22