NAV

Transcrocetinate

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

Identification

Generic Name
Transcrocetinate
DrugBank Accession Number
DB05974
Background

Vitamin A-analog that increases diffusivity of oxygen in aqueous solutions, including plasma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 328.408
Monoisotopic: 328.167459253
Chemical Formula
C20H24O4
Synonyms
  • 8,8'-diapo-8,8'-carotenedioic acid
  • 8,8'-diapo-ψ,ψ-carotenedioic acid
  • 8,8'-diapocarotenedioic acid
  • Crocetin
  • trans-crocetin
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Pharmacology

Indication

Investigated for use/treatment in cancer/tumors (unspecified), hemorrhage, hypoxia, respiratory failure, and strokes.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

Trans sodium crocetinate is a novel drug, which has been shown to increase whole-body oxygen consumption during hemorrhagic shock. It works by increasing the diffusion rate of oxygen through plasma rather than on a specific symptom of hemorrhagic shock and has been suggested as a general treatment for hypoxemia. Thus it could also be beneficial for treating respiratory insufficiencies.

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
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Transcrocetinate is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Transcrocetinate is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Transcrocetinate is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Transcrocetinate is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Transcrocetinate is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Transcrocetinate sodiumYP57637WMX591230-99-8RMDMBHQVNHQDDD-VFWKRBOSSA-L

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
20TC155L9C
CAS number
27876-94-4
InChI Key
PANKHBYNKQNAHN-MQQNZMFNSA-N
InChI
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
IUPAC Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
SMILES
C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O

References

General References
  1. Giassi LJ, Poynter AK, Gainer JL: Trans sodium crocetinate for hemorrhagic shock: effect of time delay in initiating therapy. Shock. 2002 Dec;18(6):585-8. [Article]
  2. Gainer JL, Stennett AK, Murray RJ: The effect of trans sodium crocetinate (TSC) in a rat oleic acid model of acute lung injury. Pulm Pharmacol Ther. 2005;18(3):213-6. Epub 2005 Jan 22. [Article]
KEGG Compound
C08588
ChemSpider
4444644
BindingDB
50269617
ChEBI
3918
ChEMBL
CHEMBL464792
ZINC
ZINC000004097701
Wikipedia
Crocetin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentHigh Grade Glioma: Glioblastoma (GBM)1
2TerminatedTreatmentInterstitial Lung Disease1
2TerminatedTreatmentStroke, Acute1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedTreatmentHealthy Volunteers With Induced Hypoxia1

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 Solubility0.00558 mg/mLALOGPS
logP4.54ALOGPS
logP4.4Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.41Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity103.8 m3·mol-1Chemaxon
Polarizability38.07 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-MSsplash10-01q9-1396000000-a3cb94ce1906c1728f9d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01u0-0393000000-41ed144748893e57b90e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-005i-0094000000-2239e63aba9499f27979
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2290000000-d931cfbea6bfc2996993
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-3559556efa3c2ef49b3f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-a17a7d7a53954435627b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001a-1970000000-823472488262e5943a31
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]-228.4482424
predicted
DarkChem Lite v0.1.0
[M-H]-186.60793
predicted
DeepCCS 1.0 (2019)
[M+H]+188.96594
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.42693
predicted
DeepCCS 1.0 (2019)

Drug created at November 18, 2007 18:29 / Updated at September 28, 2023 05:47