4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
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Identification
- Generic Name
- 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
- DrugBank Accession Number
- DB04618
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPancreatic alpha-amylase Not Available Humans - 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 aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Aminocyclitol glycosides
- Alternative Parents
- Oligosaccharides / O-glycosyl compounds / Oxanes / Cyclitols and derivatives / Secondary alcohols / Hemiacetals / 1,2-aminoalcohols / Polyols / Oxacyclic compounds / Dialkylamines show 4 more
- Substituents
- 1,2-aminoalcohol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino cyclitol glycoside / Cyclitol or derivatives / Glycosyl compound / Hemiacetal / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HAWINQMQXQMONI-OBPZNAFQSA-N
- InChI
- InChI=1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/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
- (2S,3R,4R,5S,6R)-5-{[(2R,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}-6-(hydroxymethyl)oxane-2,3,4-triol
- SMILES
- C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369393
- PubChem Substance
- 46506608
- ChemSpider
- 3571968
- ZINC
- ZINC000261527162
- PDBe Ligand
- AAO
- PDB Entries
- 1xh0
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 105.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -11 Chemaxon logS -0.96 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 90.64 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)
Adduct CCS Value (Å2) Source type Source [M-H]- 279.6469 predictedDeepCCS 1.0 (2019) [M+H]+ 281.37064 predictedDeepCCS 1.0 (2019) [M+Na]+ 287.62057 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPancreatic alpha-amylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- 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
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52