NAV

Glucoraphanin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Glucoraphanin
DrugBank Accession Number
DB15436
Background

Glucoraphanin is under investigation in clinical trial NCT01879878 (Pilot Study Evaluating Broccoli Sprouts in Advanced Pancreatic Cancer [POUDER Trial]).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 437.49
Monoisotopic: 437.048409467
Chemical Formula
C12H23NO10S3
Synonyms
  • 4-methylsulfinylbutyl glucosinolate
  • Glucorafanin
  • Sulforaphane glucosinolate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Alkylglucosinolates
Alternative Parents
Thioglycosides / Oxanes / Organic sulfuric acids and derivatives / Monothioacetals / Sulfoxides / Secondary alcohols / Sulfinyl compounds / Sulfenyl compounds / Polyols / Oxacyclic compounds
show 5 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alkylglucosinolate / Glycosyl compound / Hydrocarbon derivative / Monothioacetal / Organic nitrogen compound / Organic oxide / Organic sulfuric acid or derivatives / Organoheterocyclic compound
show 12 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q86A197713
CAS number
1432982-77-8
InChI Key
GMMLNKINDDUDCF-RFOBZYEESA-N
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
IUPAC Name
{[(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
SMILES
C[S+]([O-])CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O

References

General References
Not Available
ChemSpider
7827557
Wikipedia
Glucoraphanin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAutism Disorder / Childhood Developmental Disorders, Pervasive / Neurodevelopmental Disorders1
0CompletedOtherHealthy Volunteers (HV)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility12.4 mg/mLALOGPS
logP-1.3ALOGPS
logP-4.7Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-3.7Chemaxon
pKa (Strongest Basic)-0.44Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area183.18 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity93.62 m3·mol-1Chemaxon
Polarizability41.44 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-f21025205eb7e2507ef1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0201900000-be18d0d23b8db74cff52
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0119700000-252b202660dfeda23bbf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ar9-9568600000-27e557f258c4055ba46c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1129000000-494774951d38b1709a56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvi-3953000000-6e821d85eb9c47f42859
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:30 / Updated at June 12, 2020 16:53