Betadex
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Identification
- Generic Name
- Betadex
- DrugBank Accession Number
- DB03995
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1134.9842
Monoisotopic: 1134.36976401 - Chemical Formula
- C42H70O35
- Synonyms
- beta-cyclodextrin
- Betadex
- Cyclodextrin B
- Cycloheptaamylose
- Cycloheptaglucan
- Cyclomaltoheptaose
- External IDs
- E-459
- INS NO.459
- INS-459
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeopullulanase 2 Not Available Thermoactinomyces vulgaris UMaltose-binding periplasmic protein Not Available Escherichia coli (strain K12) UMaltogenic amylase Not Available Thermus sp. IM6501 - 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Betadex sulfobutyl ether sodium 2PP9364507 182410-00-0 VNDHXHMRJVTMTK-UHFFFAOYSA-H
Categories
- Drug Categories
- Carbohydrates
- Compounds used in a research, industrial, or household setting
- Cyclodextrins
- Dextrins
- Diet, Food, and Nutrition
- Dietary Carbohydrates
- Excipients
- Food
- Food Additives
- Food Ingredients
- Glucans
- Pharmaceutic Aids
- Pharmaceutical Preparations
- Pharmaceutical Vehicles
- Physiological Phenomena
- Polysaccharides
- Sequestering Agents
- Starch
- 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:495055)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- JV039JZZ3A
- CAS number
- 7585-39-9
- InChI Key
- WHGYBXFWUBPSRW-FOUAGVGXSA-N
- InChI
- InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1
- IUPAC Name
- (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
- 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@]8([H])[C@@]([H])(CO)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]8([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
- PDB Entries
- 1dmb / 1g1y / 1gvi / 1jl8 / 1z0m / 1z0n / 2y4s / 2zyn / 3c6g / 3cgt … show 19 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Seasonal Allergic Rhinitis 2 2 Recruiting Basic Science Post Traumatic Stress Disorder (PTSD) 1 2 Withdrawn Prevention Prophylaxis of Contrast-induced nephropathy 1 1 Completed Other Healthy Volunteers (HV) 2 1 Completed Treatment Type 2 Diabetes Mellitus 1
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 910.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -12 Chemaxon logS -0.1 ALOGPS pKa (Strongest Acidic) 11.51 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 35 Chemaxon Hydrogen Donor Count 21 Chemaxon Polar Surface Area 554.05 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 226.89 m3·mol-1 Chemaxon Polarizability 104.19 Å3 Chemaxon Number of Rings 8 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)
Not Available
Targets
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1. DetailsNeopullulanase 2
- Kind
- Protein
- Organism
- Thermoactinomyces vulgaris
- Pharmacological action
- Unknown
- General Function
- Neopullulanase activity
- Specific Function
- Hydrolyzes pullulan efficiently but only a small amount of starch. Endohydrolysis of 1,4-alpha-glucosidic linkages in pullulan to form panose. Cleaves also (1-6)-alpha-glucosidic linkages to form m...
- Gene Name
- tvaII
- Uniprot ID
- Q08751
- Uniprot Name
- Neopullulanase 2
- Molecular Weight
- 67466.71 Da
References
2. DetailsMaltose-binding periplasmic protein
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Involved in the high-affinity maltose membrane transport system MalEFGK. Initial receptor for the active transport of and chemotaxis toward maltooligosaccharides.
- Gene Name
- malE
- Uniprot ID
- P0AEX9
- Uniprot Name
- Maltose-binding periplasmic protein
- Molecular Weight
- 43387.235 Da
References
3. DetailsMaltogenic amylase
- Kind
- Protein
- Organism
- Thermus sp. IM6501
- Pharmacological action
- Unknown
- General Function
- Hydrolase activity, hydrolyzing o-glycosyl compounds
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- O69007
- Uniprot Name
- Maltogenic amylase
- Molecular Weight
- 68209.815 Da
Drug created at June 13, 2005 13:24 / Updated at May 07, 2024 12:57