Thiocellobiose

Identification

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Name
Thiocellobiose
Accession Number
DB03263  (EXPT03022)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 358.362
Monoisotopic: 358.093367614
Chemical Formula
C12H22O10S
InChI Key
VDQIIPZYLPYPNM-QRZGKKJRSA-N
InChI
InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
IUPAC Name
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oxane-2,3,4-triol
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(S[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
446272
PubChem Substance
46507245
ChemSpider
393674
HET
TCB
PDB Entries
1iex / 2o9r / 4iih / 4ipm / 4ptv

Clinical Trials

Clinical Trials
Not Available

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 Solubility431.0 mg/mLALOGPS
logP-2.9ALOGPS
logP-4.4ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)11.29ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area180.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.69 m3·mol-1ChemAxon
Polarizability33.34 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9111
Blood Brain Barrier+0.5605
Caco-2 permeable-0.8109
P-glycoprotein substrateNon-substrate0.6402
P-glycoprotein inhibitor INon-inhibitor0.8755
P-glycoprotein inhibitor IINon-inhibitor0.978
Renal organic cation transporterNon-inhibitor0.8193
CYP450 2C9 substrateNon-substrate0.8099
CYP450 2D6 substrateNon-substrate0.8598
CYP450 3A4 substrateNon-substrate0.6651
CYP450 1A2 substrateNon-inhibitor0.9151
CYP450 2C9 inhibitorNon-inhibitor0.884
CYP450 2D6 inhibitorNon-inhibitor0.9108
CYP450 2C19 inhibitorNon-inhibitor0.8293
CYP450 3A4 inhibitorNon-inhibitor0.9405
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.837
Ames testNon AMES toxic0.7718
CarcinogenicityNon-carcinogens0.9423
BiodegradationNot ready biodegradable0.8462
Rat acute toxicity1.6117 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9793
hERG inhibition (predictor II)Non-inhibitor0.8627
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Thioglycosides
Alternative Parents
Thio-linked disaccharides / Oxanes / Monothioacetals / Secondary alcohols / Hemiacetals / Sulfenyl compounds / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Disaccharide / Thio-linked disaccharide / S-glycosyl compound / Oxane / Monothioacetal / Hemiacetal / Secondary alcohol / Oxacycle / Organoheterocyclic compound / Sulfenyl compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:37