Acarbose Derived Hexasaccharide
Star0
Identification
- Generic Name
- Acarbose Derived Hexasaccharide
- DrugBank Accession Number
- DB03971
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 969.886
Monoisotopic: 969.353660437 - Chemical Formula
- C37H63NO28
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMaltogenic alpha-amylase Not Available Geobacillus stearothermophilus UPancreatic alpha-amylase ligandHumans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MBNITLCAVXHYER-DHAMQIFDSA-N
- InChI
- InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,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-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
- SMILES
- [H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(OC[C@@]3([H])O[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(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
- External Links
- PubChem Compound
- 449167
- PubChem Substance
- 46506963
- ChemSpider
- 395774
- ZINC
- ZINC000263620734
- PDBe Ligand
- 6SA
- PDB Entries
- 1xd1
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 101.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -11 Chemaxon logS -0.98 ALOGPS pKa (Strongest Acidic) 11.18 Chemaxon pKa (Strongest Basic) 7.33 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 29 Chemaxon Hydrogen Donor Count 20 Chemaxon Polar Surface Area 479.47 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 202.43 m3·mol-1 Chemaxon Polarizability 92.1 Å3 Chemaxon Number of Rings 6 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 - 0.8467 Blood Brain Barrier - 0.9723 Caco-2 permeable - 0.725 P-glycoprotein substrate Substrate 0.5316 P-glycoprotein inhibitor I Inhibitor 0.5421 P-glycoprotein inhibitor II Non-inhibitor 0.8656 Renal organic cation transporter Non-inhibitor 0.8647 CYP450 2C9 substrate Non-substrate 0.7581 CYP450 2D6 substrate Non-substrate 0.8505 CYP450 3A4 substrate Non-substrate 0.5683 CYP450 1A2 substrate Non-inhibitor 0.8791 CYP450 2C9 inhibitor Non-inhibitor 0.8677 CYP450 2D6 inhibitor Non-inhibitor 0.8974 CYP450 2C19 inhibitor Non-inhibitor 0.8392 CYP450 3A4 inhibitor Non-inhibitor 0.986 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7163 Ames test Non AMES toxic 0.8054 Carcinogenicity Non-carcinogens 0.967 Biodegradation Not ready biodegradable 0.6447 Rat acute toxicity 1.4610 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8586 hERG inhibition (predictor II) Non-inhibitor 0.8288
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsMaltogenic alpha-amylase
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Converts starch into maltose.
- Gene Name
- amyM
- Uniprot ID
- P19531
- Uniprot Name
- Maltogenic alpha-amylase
- Molecular Weight
- 78675.13 Da
References
2. DetailsPancreatic alpha-amylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Ligand
- General Function
- Chloride ion binding
- Specific Function
- Not Available
- Gene Name
- AMY2A
- Uniprot ID
- P04746
- Uniprot Name
- Pancreatic alpha-amylase
- Molecular Weight
- 57706.51 Da
References
- Proenca C, Freitas M, Ribeiro D, Tome SM, Oliveira EFT, Viegas MF, Araujo AN, Ramos MJ, Silva AMS, Fernandes PA, Fernandes E: Evaluation of a flavonoids library for inhibition of pancreatic alpha-amylase towards a structure-activity relationship. J Enzyme Inhib Med Chem. 2019 Dec;34(1):577-588. doi: 10.1080/14756366.2018.1558221. [Article]
- 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]
Enzymes
1. DetailsPancreatic alpha-amylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Ligand
- General Function
- Chloride ion binding
- Specific Function
- Not Available
- Gene Name
- AMY2A
- Uniprot ID
- P04746
- Uniprot Name
- Pancreatic alpha-amylase
- Molecular Weight
- 57706.51 Da
References
- Proenca C, Freitas M, Ribeiro D, Tome SM, Oliveira EFT, Viegas MF, Araujo AN, Ramos MJ, Silva AMS, Fernandes PA, Fernandes E: Evaluation of a flavonoids library for inhibition of pancreatic alpha-amylase towards a structure-activity relationship. J Enzyme Inhib Med Chem. 2019 Dec;34(1):577-588. doi: 10.1080/14756366.2018.1558221. [Article]
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52