NAV

Thio-Maltopentaose

Identification

Generic Name
Thio-Maltopentaose
DrugBank Accession Number
DB01719
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 876.915
Monoisotopic: 876.20615004
Chemical Formula
C30H52O23S3
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 / Sulfenyl compounds / Polyols / Oxacyclic compounds / Alkylthiols / Acetals / Primary alcohols
show 1 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkylthiol / Glycosyl compound / 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
HQMKYAZGNUQLJB-DCFYERRSSA-N
InChI
InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/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-sulfanyloxan-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(S)O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(S[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(S[C@@]5([H])O[C@]([H])(CO)[C@@]([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
449625
PubChem Substance
46504605
ChemSpider
396096
ZINC
ZINC000263620523
PDB Entries
9cgt

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 Solubility95.9 mg/mLALOGPS
logP-2.6ALOGPS
logP-8.4Chemaxon
logS-0.96ALOGPS
pKa (Strongest Acidic)8.64Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count23Chemaxon
Hydrogen Donor Count17Chemaxon
Polar Surface Area388.29 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity184.5 m3·mol-1Chemaxon
Polarizability82.88 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-056v-0603032190-c3a2f85f0b38cc8f6483
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000001190-c051545856e1b5516d73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056s-0905011070-fa802d63de557dc1b251
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3002002590-759dad4d7d7a17db2b63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0903000220-21e1ebb9d1c197e9a86d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fv-1912020130-f477b553c83254a0714c
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 June 12, 2020 16:51