O1-Pentyl-Mannose
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Identification
- Generic Name
- O1-Pentyl-Mannose
- DrugBank Accession Number
- DB02695
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.2888
Monoisotopic: 250.141638436 - Chemical Formula
- C11H22O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyanovirin-N Not Available Nostoc ellipsosporum - 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
- Not Available
- CAS number
- Not Available
- InChI Key
- RYIWDDCNJPSPRA-UVOCVTCTSA-N
- InChI
- InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1
- IUPAC Name
- (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(pentyloxy)oxane-3,4,5-triol
- SMILES
- [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OCCCCC)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447084
- PubChem Substance
- 46507725
- ChemSpider
- 394276
- ZINC
- ZINC000005973254
- PDBe Ligand
- OPM
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 112.0 mg/mL ALOGPS logP -0.43 ALOGPS logP -0.52 Chemaxon logS -0.35 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 6 Chemaxon Refractivity 59.15 m3·mol-1 Chemaxon Polarizability 26.53 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6341 Blood Brain Barrier + 0.5114 Caco-2 permeable - 0.7463 P-glycoprotein substrate Substrate 0.7024 P-glycoprotein inhibitor I Non-inhibitor 0.7655 P-glycoprotein inhibitor II Non-inhibitor 0.9207 Renal organic cation transporter Non-inhibitor 0.852 CYP450 2C9 substrate Non-substrate 0.8315 CYP450 2D6 substrate Non-substrate 0.8271 CYP450 3A4 substrate Non-substrate 0.5583 CYP450 1A2 substrate Non-inhibitor 0.867 CYP450 2C9 inhibitor Non-inhibitor 0.8584 CYP450 2D6 inhibitor Non-inhibitor 0.9213 CYP450 2C19 inhibitor Non-inhibitor 0.7499 CYP450 3A4 inhibitor Non-inhibitor 0.8762 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8922 Ames test Non AMES toxic 0.8427 Carcinogenicity Non-carcinogens 0.9489 Biodegradation Ready biodegradable 0.8149 Rat acute toxicity 1.4670 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9027 hERG inhibition (predictor II) Non-inhibitor 0.6478
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pc9-9420000000-c978821e86d720674a46 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9010000000-9df9c61b0dccc1337b9a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1290000000-ea3807069695c924fd4a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006y-9810000000-f65cda3f8fdcd67f0219 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9420000000-765e54cc38297653775f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0596-9000000000-f7e8473003861012deca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9500000000-a1dfd9235f935e338ad3 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]- 149.49634 predictedDeepCCS 1.0 (2019) [M+H]+ 151.89244 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.0538 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyanovirin-N
- Kind
- Protein
- Organism
- Nostoc ellipsosporum
- Pharmacological action
- Unknown
- General Function
- Carbohydrate binding
- Specific Function
- Mannose-binding lectin.
- Gene Name
- Not Available
- Uniprot ID
- P81180
- Uniprot Name
- Cyanovirin-N
- Molecular Weight
- 11013.03 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45