NAV

Raceanisodamine

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

Identification

Generic Name
Raceanisodamine
DrugBank Accession Number
DB16896
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 305.374
Monoisotopic: 305.162708225
Chemical Formula
C17H23NO4
Synonyms
Not Available
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Not Available
Direct Parent
Tropane alkaloids
Alternative Parents
Beta hydroxy acids and derivatives / Piperidines / N-alkylpyrrolidines / Benzene and substituted derivatives / Trialkylamines / Secondary alcohols / 1,2-aminoalcohols / Amino acids and derivatives / Cyclic alcohols and derivatives / Carboxylic acid esters
show 7 more
Substituents
1,2-aminoalcohol / Alcohol / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid derivative
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U5AC4ZPQ36
CAS number
85760-60-7
InChI Key
WTQYWNWRJNXDEG-RBZJEDDUSA-N
InChI
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
IUPAC Name
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
SMILES
CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

References

General References
Not Available
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Unknown StatusTreatmentJaundice, Obstructive / Systemic Inflammatory Response Syndrome (SIRS)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 Solubility17.4 mg/mLALOGPS
logP0.82ALOGPS
logP0.42Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.44Chemaxon
pKa (Strongest Basic)8.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity82.13 m3·mol-1Chemaxon
Polarizability32.27 Å3Chemaxon
Number of Rings3Chemaxon
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-MSsplash10-00di-4920000000-7ea24bab0ea8a5870ff2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0069000000-d16602a75eb1af22b803
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0901000000-c9f359005ca53a2a8f1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0897000000-1ff85d6486be9aad3584
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0900000000-0880e475b545718b6284
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-2910000000-e2f5511d6e37fab4fef9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i00-1920000000-17e3f0a033197e545db8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0069000000-d16602a75eb1af22b803
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0901000000-c9f359005ca53a2a8f1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0897000000-1ff85d6486be9aad3584
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0900000000-0880e475b545718b6284
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-2910000000-e2f5511d6e37fab4fef9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i00-1920000000-17e3f0a033197e545db8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
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]-184.5506386
predicted
DarkChem Lite v0.1.0
[M-H]-184.5506386
predicted
DarkChem Lite v0.1.0
[M-H]-170.71504
predicted
DeepCCS 1.0 (2019)
[M-H]-170.71504
predicted
DeepCCS 1.0 (2019)
[M+H]+185.1356386
predicted
DarkChem Lite v0.1.0
[M+H]+185.1356386
predicted
DarkChem Lite v0.1.0
[M+H]+173.11061
predicted
DeepCCS 1.0 (2019)
[M+H]+173.11061
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.6726386
predicted
DarkChem Lite v0.1.0
[M+Na]+184.6726386
predicted
DarkChem Lite v0.1.0
[M+Na]+179.22795
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.22795
predicted
DeepCCS 1.0 (2019)

Drug created at July 29, 2022 17:34 / Updated at April 26, 2024 04:08