NAV

Demecolcine

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

Identification

Generic Name
Demecolcine
DrugBank Accession Number
DB13318
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 371.433
Monoisotopic: 371.173272909
Chemical Formula
C21H25NO5
Synonyms
  • demecolcina
  • Demecolcine
External IDs
  • C-12669
  • NSC-3096
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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
AmbroxolThe risk or severity of methemoglobinemia can be increased when Demecolcine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Demecolcine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Demecolcine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Demecolcine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Demecolcine is combined with Bupivacaine.
Food Interactions
Not Available

Categories

ATC Codes
L01CC01 — Demecolcine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
Kingdom
Organic compounds
Super Class
Hydrocarbon derivatives
Class
Tropones
Sub Class
Not Available
Direct Parent
Tropones
Alternative Parents
Anisoles / Aralkylamines / Alkyl aryl ethers / Cyclic ketones / Dialkylamines / Organopnictogen compounds / Organic oxides
Substituents
Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic homopolycyclic compound / Benzenoid / Cyclic ketone / Ether / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
alkaloid, secondary amino compound (CHEBI:4393)
Affected organisms
Not Available

Chemical Identifiers

UNII
Z01IVE25KI
CAS number
477-30-5
InChI Key
NNJPGOLRFBJNIW-HNNXBMFYSA-N
InChI
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
IUPAC Name
(10S)-3,4,5,14-tetramethoxy-10-(methylamino)tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
SMILES
[H][C@@]1(CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)NC

References

General References
Not Available
ChemSpider
191135
BindingDB
50014872
ChEBI
4393
ChEMBL
CHEMBL312862
ZINC
ZINC000003872132
PDBe Ligand
LON
Wikipedia
Demecolcine
PDB Entries
5xke

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 Solubility0.032 mg/mLALOGPS
logP2.52ALOGPS
logP2.08Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.96Chemaxon
pKa (Strongest Basic)9.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.02 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity106.71 m3·mol-1Chemaxon
Polarizability40.25 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
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-03dj-1492000000-9f8537d47622417c429d
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03dj-1492000000-9f8537d47622417c429d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-287e68f0ea6ff992ed75
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-c24ea3d8e5ff6c1bc44d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-0009000000-2895ec5b6758034cf169
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-d49795925b8ed7cc1256
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0m29-0089000000-71caa076bac1765f6b21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ai-0089000000-6bb43d6e27d8d947b674
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]-202.1400632
predicted
DarkChem Lite v0.1.0
[M-H]-201.2533632
predicted
DarkChem Lite v0.1.0
[M-H]-183.0702
predicted
DeepCCS 1.0 (2019)
[M+H]+202.7890632
predicted
DarkChem Lite v0.1.0
[M+H]+201.7802632
predicted
DarkChem Lite v0.1.0
[M+H]+185.42824
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.7670632
predicted
DarkChem Lite v0.1.0
[M+Na]+191.52136
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:39 / Updated at February 21, 2021 18:54