Beta-D-Glucopyranose Spirohydantoin

Identification

Name
Beta-D-Glucopyranose Spirohydantoin
Accession Number
DB01823
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 248.1901
Monoisotopic: 248.064450748
Chemical Formula
C8H12N2O7
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
C-glycosyl compounds
Alternative Parents
Alpha amino acids and derivatives / 5-monosubstituted hydantoins / N-acyl ureas / Monosaccharides / Oxanes / Dicarboximides / Secondary alcohols / Oxacyclic compounds / Polyols / Azacyclic compounds
show 6 more
Substituents
5-monosubstituted hydantoin / Alcohol / Aliphatic heteropolycyclic compound / Alpha-amino acid or derivatives / Azacycle / C-glycosyl compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Dicarboximide
show 18 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QRXBDPYWCAAAAI-UXDJRKLDSA-N
InChI
InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1
IUPAC Name
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILES

References

General References
Not Available
PubChem Compound
11776755
PubChem Substance
46506762
ChemSpider
9951438
BindingDB
50363875
ChEMBL
CHEMBL595439
ZINC
ZINC000013863725
PDBe Ligand
GLS

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility230.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-3.3ChemAxon
logS-0.03ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.35 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.97 m3·mol-1ChemAxon
Polarizability21.36 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7895
Blood Brain Barrier+0.5247
Caco-2 permeable-0.768
P-glycoprotein substrateNon-substrate0.5448
P-glycoprotein inhibitor INon-inhibitor0.9266
P-glycoprotein inhibitor IINon-inhibitor0.9934
Renal organic cation transporterNon-inhibitor0.9365
CYP450 2C9 substrateNon-substrate0.8089
CYP450 2D6 substrateNon-substrate0.7954
CYP450 3A4 substrateNon-substrate0.6692
CYP450 1A2 substrateNon-inhibitor0.9054
CYP450 2C9 inhibitorNon-inhibitor0.956
CYP450 2D6 inhibitorNon-inhibitor0.9536
CYP450 2C19 inhibitorNon-inhibitor0.9397
CYP450 3A4 inhibitorNon-inhibitor0.9872
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.994
Ames testNon AMES toxic0.6115
CarcinogenicityNon-carcinogens0.9474
BiodegradationReady biodegradable0.6254
Rat acute toxicity1.9322 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9833
hERG inhibition (predictor II)Non-inhibitor0.9518
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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