Cellotetraose
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Identification
- Generic Name
- Cellotetraose
- DrugBank Accession Number
- DB02717
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 666.5777
Monoisotopic: 666.221858406 - Chemical Formula
- C24H42O21
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCellulose 1,4-beta-cellobiosidase Not Available Clostridium thermocellum - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Oligosaccharides
- Alternative Parents
- O-glycosyl compounds / Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Glycosyl compound / Hemiacetal / Hydrocarbon derivative / O-glycosyl compound / Oligosaccharide / Organoheterocyclic compound / Oxacycle
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 38819-01-1
- InChI Key
- LUEWUZLMQUOBSB-HGDSAIHNSA-N
- InChI
- InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C02013
- PubChem Compound
- 5288428
- PubChem Substance
- 46508464
- ChemSpider
- 4450617
- ZINC
- ZINC000085603797
- PDB Entries
- 1rq5 / 2bvw / 2e0p / 2eo7 / 2rg0 / 2z1s / 3amm / 3c7o / 3f5j / 3pfz … show 18 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 350.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -8.2 Chemaxon logS -0.28 ALOGPS pKa (Strongest Acidic) 11.19 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 21 Chemaxon Hydrogen Donor Count 14 Chemaxon Polar Surface Area 347.83 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 133.16 m3·mol-1 Chemaxon Polarizability 61.59 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8714 Blood Brain Barrier + 0.7351 Caco-2 permeable - 0.8214 P-glycoprotein substrate Substrate 0.5233 P-glycoprotein inhibitor I Non-inhibitor 0.7101 P-glycoprotein inhibitor II Non-inhibitor 0.9409 Renal organic cation transporter Non-inhibitor 0.8259 CYP450 2C9 substrate Non-substrate 0.8173 CYP450 2D6 substrate Non-substrate 0.8557 CYP450 3A4 substrate Non-substrate 0.6317 CYP450 1A2 substrate Non-inhibitor 0.9267 CYP450 2C9 inhibitor Non-inhibitor 0.9039 CYP450 2D6 inhibitor Non-inhibitor 0.9306 CYP450 2C19 inhibitor Non-inhibitor 0.8257 CYP450 3A4 inhibitor Non-inhibitor 0.9627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9134 Ames test Non AMES toxic 0.8256 Carcinogenicity Non-carcinogens 0.9492 Biodegradation Not ready biodegradable 0.8574 Rat acute toxicity 1.6776 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9637 hERG inhibition (predictor II) Non-inhibitor 0.8288
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.56877 predictedDeepCCS 1.0 (2019) [M+H]+ 202.2925 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.57695 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCellulose 1,4-beta-cellobiosidase
- Kind
- Protein
- Organism
- Clostridium thermocellum
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- cbhA
- Uniprot ID
- Q59325
- Uniprot Name
- Glucanase
- Molecular Weight
- 138077.365 Da
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45