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Dihydro-Acarbose

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Overview

Structure
DrugBank ID
DB04226
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Dihydro-Acarbose
DrugBank Accession Number
DB04226
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 647.6207
Monoisotopic: 647.263663641
Chemical Formula
C25H45NO18
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 / Aminocyclitols / Cyclohexylamines / Cyclohexanols / Oxanes / Hemiacetals / 1,2-aminoalcohols / Polyols / Oxacyclic compounds
show 5 more
Substituents
1,2-aminoalcohol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino cyclitol glycoside / Aminocyclitol / Aminocyclitol or derivatives / Cyclic alcohol / Cyclitol or derivatives
show 18 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
CUAQESWNTOXZJZ-RTNAABQMSA-N
InChI
InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1
IUPAC Name
(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
[H][C@]1(CO)C[C@]([H])(N[C@]2([H])[C@@]([H])(C)O[C@]([H])(O[C@@]3([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O[C@@]4([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)O[C@]4([H])CO)O[C@]3([H])CO)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
4369025
PubChem Substance
46506996
ChemSpider
3571784
ZINC
ZINC000098208929
PDB Entries
1gai

Clinical Trials

Clinical Trials
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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 Solubility187.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-7.6Chemaxon
logS-0.54ALOGPS
pKa (Strongest Acidic)11.23Chemaxon
pKa (Strongest Basic)7.88Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count19Chemaxon
Hydrogen Donor Count14Chemaxon
Polar Surface Area321.17 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity137.04 m3·mol-1Chemaxon
Polarizability62.68 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8515
Blood Brain Barrier-0.9809
Caco-2 permeable-0.785
P-glycoprotein substrateSubstrate0.5255
P-glycoprotein inhibitor INon-inhibitor0.6457
P-glycoprotein inhibitor IINon-inhibitor0.8925
Renal organic cation transporterNon-inhibitor0.8583
CYP450 2C9 substrateNon-substrate0.7162
CYP450 2D6 substrateNon-substrate0.8439
CYP450 3A4 substrateNon-substrate0.6047
CYP450 1A2 substrateNon-inhibitor0.9421
CYP450 2C9 inhibitorNon-inhibitor0.9277
CYP450 2D6 inhibitorNon-inhibitor0.9023
CYP450 2C19 inhibitorNon-inhibitor0.9327
CYP450 3A4 inhibitorNon-inhibitor0.9753
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9037
Ames testNon AMES toxic0.8474
CarcinogenicityNon-carcinogens0.964
BiodegradationNot ready biodegradable0.7196
Rat acute toxicity1.4616 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9269
hERG inhibition (predictor II)Non-inhibitor0.8666
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/MSsplash10-05mk-0005309000-b07d850ef189065f9383
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0001029000-d33f62cf0e67b45751a5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ac1-0409204000-ceec6a01ee470fa1ab00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-102a-1019126000-681ebe33697cf5377cac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0914122000-f183f5ef1d1363fd9358
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056s-6944024000-8a98fa681e94279704c7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.67973
predicted
DeepCCS 1.0 (2019)
[M+H]+195.39543
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.55226
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52