Alpha-Cyclodextrin (Cyclohexa-Amylose)

Identification

Generic Name
Alpha-Cyclodextrin (Cyclohexa-Amylose)
DrugBank Accession Number
DB01909
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 972.8436
Monoisotopic: 972.31694058
Chemical Formula
C36H60O30
Synonyms
Not Available
External IDs
  • NSC-269470

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
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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
Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteropolycyclic compound / Hydrocarbon derivative / Oligosaccharide / Organoheterocyclic compound / Oxacycle / Oxane / Polyol / Primary alcohol
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
cyclodextrin (CHEBI:40585)
Affected organisms
Not Available

Chemical Identifiers

UNII
Z1LH97KTRM
CAS number
10016-20-3
InChI Key
HFHDHCJBZVLPGP-RWMJIURBSA-N
InChI
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,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
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
SMILES
[H][C@]1(CO)O[C@]2([H])O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(CO)O[C@]([H])(O[C@]7([H])[C@@]([H])(CO)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]7([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

References

General References
Not Available
PubChem Compound
444913
PubChem Substance
46507190
ChemSpider
392705
BindingDB
4
ChEBI
40585
ChEMBL
CHEMBL1230813
ZINC
ZINC000242498445
PDB Entries
1cxf / 2xfy / 2y5e / 2zym / 3bcd / 3ck7 / 3edd / 3edf / 3zst / 3zt6
show 4 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 Solubility792.0 mg/mLALOGPS
logP-2.4ALOGPS
logP-11ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area474.9 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity194.48 m3·mol-1ChemAxon
Polarizability89.33 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8135
Blood Brain Barrier+0.5838
Caco-2 permeable-0.7751
P-glycoprotein substrateNon-substrate0.5673
P-glycoprotein inhibitor INon-inhibitor0.8861
P-glycoprotein inhibitor IINon-inhibitor0.9811
Renal organic cation transporterNon-inhibitor0.8178
CYP450 2C9 substrateNon-substrate0.8436
CYP450 2D6 substrateNon-substrate0.8677
CYP450 3A4 substrateNon-substrate0.662
CYP450 1A2 substrateNon-inhibitor0.9418
CYP450 2C9 inhibitorNon-inhibitor0.9393
CYP450 2D6 inhibitorNon-inhibitor0.9263
CYP450 2C19 inhibitorNon-inhibitor0.892
CYP450 3A4 inhibitorNon-inhibitor0.9711
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9442
Ames testNon AMES toxic0.79
CarcinogenicityNon-carcinogens0.9398
BiodegradationNot ready biodegradable0.5447
Rat acute toxicity1.8121 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9393
hERG inhibition (predictor II)Non-inhibitor0.8954
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

Targets

Drugtargets2
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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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52