Alpha-Cyclodextrin (Cyclohexa-Amylose)
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Identification
- Generic Name
- Alpha-Cyclodextrin (Cyclohexa-Amylose)
- DrugBank Accession Number
- DB01909
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 972.8436
Monoisotopic: 972.31694058 - Chemical Formula
- C36H60O30
- Synonyms
- Not Available
- External IDs
- NSC-269470
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclomaltodextrin glucanotransferase Not Available Bacillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]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
- External Links
- 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
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
Property Value Source Water Solubility 792.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -11 Chemaxon logS -0.09 ALOGPS pKa (Strongest Acidic) 11.56 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 30 Chemaxon Hydrogen Donor Count 18 Chemaxon Polar Surface Area 474.9 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 194.48 m3·mol-1 Chemaxon Polarizability 89.62 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8135 Blood Brain Barrier + 0.5838 Caco-2 permeable - 0.7751 P-glycoprotein substrate Non-substrate 0.5673 P-glycoprotein inhibitor I Non-inhibitor 0.8861 P-glycoprotein inhibitor II Non-inhibitor 0.9811 Renal organic cation transporter Non-inhibitor 0.8178 CYP450 2C9 substrate Non-substrate 0.8436 CYP450 2D6 substrate Non-substrate 0.8677 CYP450 3A4 substrate Non-substrate 0.662 CYP450 1A2 substrate Non-inhibitor 0.9418 CYP450 2C9 inhibitor Non-inhibitor 0.9393 CYP450 2D6 inhibitor Non-inhibitor 0.9263 CYP450 2C19 inhibitor Non-inhibitor 0.892 CYP450 3A4 inhibitor Non-inhibitor 0.9711 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9442 Ames test Non AMES toxic 0.79 Carcinogenicity Non-carcinogens 0.9398 Biodegradation Not ready biodegradable 0.5447 Rat acute toxicity 1.8121 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9393 hERG inhibition (predictor II) Non-inhibitor 0.8954
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.5962212 predictedDarkChem Lite v0.1.0 [M-H]- 263.2947212 predictedDarkChem Lite v0.1.0 [M-H]- 257.8438212 predictedDarkChem Lite v0.1.0 [M+H]+ 248.6040212 predictedDarkChem Lite v0.1.0 [M+H]+ 262.7891212 predictedDarkChem Lite v0.1.0 [M+H]+ 257.8789212 predictedDarkChem Lite v0.1.0 [M+Na]+ 248.7680212 predictedDarkChem Lite v0.1.0 [M+Na]+ 265.5819212 predictedDarkChem Lite v0.1.0
Targets
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1. DetailsCyclomaltodextrin 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52