NAV

Thiocellobiose

Identification

Generic Name
Thiocellobiose
DrugBank Accession Number
DB03263
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 358.362
Monoisotopic: 358.093367614
Chemical Formula
C12H22O10S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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 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
Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hemiacetal / Hydrocarbon derivative / Monothioacetal / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxane-3,4,5-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

References

General References
Not Available
PubChem Compound
446272
PubChem Substance
46507245
ChemSpider
393674
ZINC
ZINC000013551340
PDB Entries
1iex / 2o9r / 4iih / 4ipm / 4ptv

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 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/MSsplash10-052b-0906000000-63e326485b59bfaa5691
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1269000000-6e9ecb61df8b878ede8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0905000000-d0c35c95496cbca67f0e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mp-7796000000-afd1385c21b2a805924e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0cka-4690000000-d8915f3f420aad973e78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-8900000000-d016b963acfdf2ee6459
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]-159.62947
predicted
DeepCCS 1.0 (2019)
[M+H]+161.46323
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.34755
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52