NAV

alpha-maltotriose

Identification

Generic Name
alpha-maltotriose
DrugBank Accession Number
DB03277
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 504.4371
Monoisotopic: 504.169034976
Chemical Formula
C18H32O16
Synonyms
  • α-maltotriose
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlpha-amylase 2BNot AvailableHumans
UMaltose binding proteinNot AvailableAlicyclobacillus acidocaldarius
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
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
maltotriose trisaccharide (CHEBI:27931)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FYGDTMLNYKFZSV-PXXRMHSHSA-N
InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(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]oxy}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@]([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
KEGG Compound
C01835
PubChem Compound
192826
PubChem Substance
46507051
ChemSpider
167339
ChEBI
27931
ChEMBL
CHEMBL1234363
ZINC
ZINC000006920404
PDB Entries
1ua3 / 1urd / 1urs / 2fnc / 2ggu / 2gh9 / 2gha / 3ckb / 3g7w / 3hst …
show 21 more

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 Solubility554.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-6.5Chemaxon
logS0.04ALOGPS
pKa (Strongest Acidic)11.22Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area268.68 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity100.75 m3·mol-1Chemaxon
Polarizability46.57 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8748
Blood Brain Barrier+0.6207
Caco-2 permeable-0.8836
P-glycoprotein substrateNon-substrate0.5394
P-glycoprotein inhibitor INon-inhibitor0.7589
P-glycoprotein inhibitor IINon-inhibitor0.9142
Renal organic cation transporterNon-inhibitor0.8144
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.8853
CYP450 3A4 substrateNon-substrate0.658
CYP450 1A2 substrateNon-inhibitor0.961
CYP450 2C9 inhibitorNon-inhibitor0.9376
CYP450 2D6 inhibitorNon-inhibitor0.9399
CYP450 2C19 inhibitorNon-inhibitor0.9083
CYP450 3A4 inhibitorNon-inhibitor0.9645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8898
Ames testNon AMES toxic0.8628
CarcinogenicityNon-carcinogens0.9551
BiodegradationNot ready biodegradable0.6632
Rat acute toxicity1.0242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9517
hERG inhibition (predictor II)Non-inhibitor0.8283
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
GC-MS Spectrum - GC-MSGC-MSsplash10-0uxr-0793000000-3fdc024a43c9b0b45836
GC-MS Spectrum - GC-MSGC-MSsplash10-0wmi-0793000000-b77d30c71f836a9d6856
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a74-0409460000-6091825108df2347d90f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0006290000-9fc945f80b753823ef10
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06si-0902220000-18a427aea11630d46762
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-4116970000-87c7b5eb04a10b92747f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fs-0932310000-b7fd2ace65f2f29cd018
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0901000000-96f874ac407d7d51de9b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.6617829
predicted
DarkChem Lite v0.1.0
[M-H]-205.9792829
predicted
DarkChem Lite v0.1.0
[M-H]-180.34581
predicted
DeepCCS 1.0 (2019)
[M+H]+197.0934792
predicted
DarkChem Standard v0.1.0
[M+H]+207.3877829
predicted
DarkChem Lite v0.1.0
[M+H]+182.06952
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.6537829
predicted
DarkChem Lite v0.1.0
[M+Na]+206.6926829
predicted
DarkChem Lite v0.1.0
[M+Na]+188.26497
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alpha-amylase 2B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Alpha-amylase activity
Gene Name
AMY2B
Uniprot ID
P19961
Uniprot Name
Alpha-amylase 2B
Molecular Weight
57709.49 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Maltose binding protein
Kind
Protein
Organism
Alicyclobacillus acidocaldarius
Pharmacological action
Unknown
General Function
Maltose transmembrane transporter activity
Specific Function
Not Available
Gene Name
malE
Uniprot ID
Q9RHZ6
Uniprot Name
Maltose binding protein
Molecular Weight
45673.62 Da

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