NAV

Thio-Maltohexaose

Identification

Generic Name
Thio-Maltohexaose
DrugBank Accession Number
DB03198
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1039.056
Monoisotopic: 1038.25897347
Chemical Formula
C36H62O28S3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus circulans
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
Not Available
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
Thioglycosides / Oxanes / Monothioacetals / Secondary alcohols / Hemiacetals / Sulfenyl compounds / Polyols / Oxacyclic compounds / Acetals / Primary alcohols
show 1 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Glycosyl compound / Hemiacetal / Hydrocarbon derivative / Monothioacetal / Oligosaccharide / Organoheterocyclic compound / Organosulfur compound
show 7 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UMAYFXWVUSVOCQ-QXVNYKTNSA-N
InChI
InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)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@@]3([H])O[C@]([H])(CO)[C@@]([H])(S[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(S[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([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
PubChem Compound
449606
PubChem Substance
46505416
ChemSpider
396083
PDB Entries
8cgt

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 Solubility243.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-11Chemaxon
logS-0.63ALOGPS
pKa (Strongest Acidic)11.22Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count28Chemaxon
Hydrogen Donor Count20Chemaxon
Polar Surface Area478.44 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity217.04 m3·mol-1Chemaxon
Polarizability97.32 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9375
Blood Brain Barrier+0.5951
Caco-2 permeable-0.8205
P-glycoprotein substrateNon-substrate0.5997
P-glycoprotein inhibitor INon-inhibitor0.744
P-glycoprotein inhibitor IINon-inhibitor0.9217
Renal organic cation transporterNon-inhibitor0.8009
CYP450 2C9 substrateNon-substrate0.8169
CYP450 2D6 substrateNon-substrate0.864
CYP450 3A4 substrateNon-substrate0.6528
CYP450 1A2 substrateNon-inhibitor0.8944
CYP450 2C9 inhibitorNon-inhibitor0.8666
CYP450 2D6 inhibitorNon-inhibitor0.8978
CYP450 2C19 inhibitorNon-inhibitor0.7846
CYP450 3A4 inhibitorNon-inhibitor0.9341
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7233
Ames testNon AMES toxic0.7723
CarcinogenicityNon-carcinogens0.9394
BiodegradationNot ready biodegradable0.8682
Rat acute toxicity1.5950 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9799
hERG inhibition (predictor II)Non-inhibitor0.803
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/MSsplash10-0072-9502012020-2cf26cd46ff4576b584e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000002-7f4459424d7ce3d5874c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007a-8905000001-2086c6419799b1e44db3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9100020013-eded9c48901cb1461274
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ri-3903000001-322960a8db9ae77de300
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-3912001000-c0d6555026599f0b472c
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Cyclomaltodextrin glucanotransferase
Kind
Protein
Organism
Bacillus circulans
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P30920
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78046.265 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 26, 2022 21:50