Heptyl glucoside
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Identification
- Generic Name
- Heptyl glucoside
- DrugBank Accession Number
- DB03338
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-prolyl cis-trans isomerase FKBP1A Not Available Humans UPeroxisome proliferator-activated receptor delta 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. 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 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
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
- Unknown
- General Function
- Type i transforming growth factor beta receptor binding
- Specific 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. Recruites SMAD7 to ACVR1B which prevent...
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-lin...
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52