NAV

2'-Fucosyllactose

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

Identification

Generic Name
2'-Fucosyllactose
DrugBank Accession Number
DB16052
Background

2'-Fucosyllactose is under investigation in clinical trial NCT03847467 (Pilot and Feasibility Study of 2'-FL as a Dietary Supplement in IBD Patients Receiving Stable Maintenance Anti-tnf Therapy).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 488.439
Monoisotopic: 488.17412033
Chemical Formula
C18H32O15
Synonyms
Not Available
External IDs
  • 2'FL
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
XO2533XO8R
CAS number
41263-94-9
InChI Key
HWHQUWQCBPAQQH-BWRPKUOHSA-N
InChI
InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
IUPAC Name
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
SMILES
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O

References

General References
Not Available
Human Metabolome Database
HMDB0002098
ChemSpider
149055
RxNav
1733688
ChEMBL
CHEMBL4297252
Wikipedia
2%27-Fucosyllactose

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2RecruitingPreventionHematopoietic Stem Cell Transplantation (SCT)1
1, 2RecruitingTreatmentCrohn's Disease (CD) / Inflammatory Bowel Diseases (IBD) / Ulcerative Colitis1

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 Solubility240.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-6.1Chemaxon
logS-0.31ALOGPS
pKa (Strongest Acidic)11.9Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area256.29 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity100.63 m3·mol-1Chemaxon
Polarizability44.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0fk9-0003900000-c2513e7d838a7db51e71
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08g0-1001900000-1f34b9a9195c216b3c52
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0209-3806900000-7701949236d88b27eed0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvi-4305900000-385f8b8f9e9a338eedfd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9214300000-f1a3a5d026eb0b7e82cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9802200000-d40e16f56c1c3719b3d3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.7766206
predicted
DarkChem Lite v0.1.0
[M-H]-204.8470206
predicted
DarkChem Lite v0.1.0
[M-H]-212.7853206
predicted
DarkChem Lite v0.1.0
[M-H]-198.5464
predicted
DeepCCS 1.0 (2019)
[M+H]+196.5885206
predicted
DarkChem Lite v0.1.0
[M+H]+207.4920206
predicted
DarkChem Lite v0.1.0
[M+H]+212.0159206
predicted
DarkChem Lite v0.1.0
[M+H]+200.66473
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.5476206
predicted
DarkChem Lite v0.1.0
[M+Na]+204.3110206
predicted
DarkChem Lite v0.1.0
[M+Na]+210.9343206
predicted
DarkChem Lite v0.1.0
[M+Na]+206.52211
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:35