Resolvin E1

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

Identification

Generic Name
Resolvin E1
DrugBank Accession Number
DB13105
Background

Resolvin E1 (RX 10001) is under investigation in clinical trial NCT00941018 (Single and Multiple Ascending Oral Dose Study of Resolvin E1 in Healthy Volunteers).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 350.455
Monoisotopic: 350.209324066
Chemical Formula
C20H30O5
Synonyms
  • (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-TRIHYDROXY-6,8,10,14,16-EICOSAPENTAENOIC ACID
  • 5S,12R,18R-TRIHYDROXY-6Z,8E,10E,14Z,16E-EICOSAPENTAENOIC ACID
  • 6,8,10,14,16-EICOSAPENTAENOIC ACID, 5,12,18-TRIHYDROXY-, (5S,6Z,8E,10E,12R,14Z,16E,18R)-
  • RVE1
External IDs
  • J2.218.407E
  • RX-10001

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

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.
DrugInteraction
IbrutinibResolvin E1 may increase the antiplatelet activities of Ibrutinib.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
TP-317AH6WA47YR3Not AvailableSDQHYEFWEQOSBL-DXJCSENFSA-L

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Eicosanoids
Direct Parent
Hydroxyeicosapentaenoic acids
Alternative Parents
Long-chain fatty acids / Hydroxy fatty acids / Unsaturated fatty acids / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Hydrocarbon derivative / Hydroxy fatty acid / Hydroxyeicosapentaenoic acid / Long-chain fatty acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
leukotriene (CHEBI:81559) / Hydroxy/hydroperoxyeicosapentaenoic acids (C18171) / Hydroxy/hydroperoxyeicosapentaenoic acids (LMFA03070019)
Affected organisms
Not Available

Chemical Identifiers

UNII
GND3JH08JA
CAS number
552830-51-0
InChI Key
AOPOCGPBAIARAV-OTBJXLELSA-N
InChI
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1
IUPAC Name
(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
SMILES
CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

References

General References
Not Available
KEGG Compound
C18171
PubChem Compound
10473088
PubChem Substance
347829229
ChemSpider
8648499
ChEBI
81559
ChEMBL
CHEMBL1742483
ZINC
ZINC000056875015

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Subjects (HS)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 Solubility0.045 mg/mLALOGPS
logP4.24ALOGPS
logP2.53Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.65Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area97.99 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity105.62 m3·mol-1Chemaxon
Polarizability40.09 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-5379000000-56315e05ebee1eb2615c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0149000000-6b6f2921c44010add4bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-0019000000-31a4a965195ecaa0c51b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5196000000-84418d30af0427a7ce4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0195000000-720983bf33c4bf8d987b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-3961000000-fcffce981f2c4bd1d69d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08mj-5392000000-4c6710972fc4b60b77bf
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]-195.44908
predicted
DeepCCS 1.0 (2019)
[M+H]+197.84467
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.75719
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:08 / Updated at February 23, 2024 01:13