NAV

O1-Pentyl-Mannose

Identification

Generic Name
O1-Pentyl-Mannose
DrugBank Accession Number
DB02695
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.2888
Monoisotopic: 250.141638436
Chemical Formula
C11H22O6
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyanovirin-NNot AvailableNostoc 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
447084
PubChem Substance
46507725
ChemSpider
394276
ZINC
ZINC000005973254
PDBe Ligand
OPM

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility112.0 mg/mLALOGPS
logP-0.43ALOGPS
logP-0.52Chemaxon
logS-0.35ALOGPS
pKa (Strongest Acidic)12.21Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area99.38 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity59.15 m3·mol-1Chemaxon
Polarizability26.53 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6341
Blood Brain Barrier+0.5114
Caco-2 permeable-0.7463
P-glycoprotein substrateSubstrate0.7024
P-glycoprotein inhibitor INon-inhibitor0.7655
P-glycoprotein inhibitor IINon-inhibitor0.9207
Renal organic cation transporterNon-inhibitor0.852
CYP450 2C9 substrateNon-substrate0.8315
CYP450 2D6 substrateNon-substrate0.8271
CYP450 3A4 substrateNon-substrate0.5583
CYP450 1A2 substrateNon-inhibitor0.867
CYP450 2C9 inhibitorNon-inhibitor0.8584
CYP450 2D6 inhibitorNon-inhibitor0.9213
CYP450 2C19 inhibitorNon-inhibitor0.7499
CYP450 3A4 inhibitorNon-inhibitor0.8762
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8922
Ames testNon AMES toxic0.8427
CarcinogenicityNon-carcinogens0.9489
BiodegradationReady biodegradable0.8149
Rat acute toxicity1.4670 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9027
hERG inhibition (predictor II)Non-inhibitor0.6478
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pc9-9420000000-c978821e86d720674a46
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9010000000-9df9c61b0dccc1337b9a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1290000000-ea3807069695c924fd4a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006y-9810000000-f65cda3f8fdcd67f0219
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9420000000-765e54cc38297653775f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9000000000-f7e8473003861012deca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9500000000-a1dfd9235f935e338ad3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.49634
predicted
DeepCCS 1.0 (2019)
[M+H]+151.89244
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.0538
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Cyanovirin-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45