NAV

Pecilocin

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

Identification

Generic Name
Pecilocin
DrugBank Accession Number
DB13459
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 291.391
Monoisotopic: 291.183443669
Chemical Formula
C17H25NO3
Synonyms
  • Pecilocin
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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.
DrugInteraction
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interactions in your software
AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be increased when used in combination with Pecilocin.
DicoumarolThe therapeutic efficacy of Dicoumarol can be increased when used in combination with Pecilocin.
FluindioneThe therapeutic efficacy of Fluindione can be increased when used in combination with Pecilocin.
PhenindioneThe therapeutic efficacy of Phenindione can be increased when used in combination with Pecilocin.
PhenprocoumonThe therapeutic efficacy of Phenprocoumon can be increased when used in combination with Pecilocin.
Food Interactions
Not Available

Categories

ATC Codes
D01AA04 — Pecilocin
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
N-acylpyrrolidines
Direct Parent
N-acylpyrrolidines
Alternative Parents
Pyrrolidine-2-ones / N-substituted carboxylic acid imides / Dicarboximides / Secondary alcohols / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
2-pyrrolidone / Alcohol / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Dicarboximide / Hydrocarbon derivative
show 10 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acylpyrrolidine (CHEBI:32289)
Affected organisms
Not Available

Chemical Identifiers

UNII
TSA7W27MF8
CAS number
19504-77-9
InChI Key
ZYPGADGCNXOUJP-CXVPHVKISA-N
InChI
InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1
IUPAC Name
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one
SMILES
CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O

References

General References
Not Available
KEGG Compound
C12905
ChemSpider
4445371
BindingDB
50448688
ChEBI
32289
ChEMBL
CHEMBL486174
ZINC
ZINC000004214101
Wikipedia
Pecilocin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.181 mg/mLALOGPS
logP2.82ALOGPS
logP2.4Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)18.09Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.61 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity86.98 m3·mol-1Chemaxon
Polarizability33.94 Å3Chemaxon
Number of Rings1Chemaxon
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-MSsplash10-00dl-8590000000-69c4c99e17629ac3aab4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1390000000-8e3c835e258786cc184c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0190000000-9f92fa5a379fd32d5a95
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001a-9380000000-df2c0815fc2c898bdf79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-9450000000-3583329305bb7a7f4a96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02aj-6890000000-028d03410c6f8a72092b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-9460000000-938689f78203bc03d739
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]-203.0639731
predicted
DarkChem Lite v0.1.0
[M-H]-179.12447
predicted
DeepCCS 1.0 (2019)
[M+H]+203.3079731
predicted
DarkChem Lite v0.1.0
[M+H]+181.75601
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.1769731
predicted
DarkChem Lite v0.1.0
[M+Na]+188.91716
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54