NAV

Cytochalasin B

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

Identification

Generic Name
Cytochalasin B
DrugBank Accession Number
DB16766
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 479.617
Monoisotopic: 479.267173295
Chemical Formula
C29H37NO5
Synonyms
  • Cytochalasin-B
  • Phomin
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
3CHI920QS7
CAS number
14930-96-2
InChI Key
GBOGMAARMMDZGR-TYHYBEHESA-N
InChI
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
IUPAC Name
(5R,9R,12aS,13S,15S,15aS,16S,18aS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,12aH,13H,14H,15H,15aH,16H,17H,18H-oxacyclotetradeca[3,2-e]isoindole-2,18-dione
SMILES
[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@@]1([H])[C@H](O)C(=C)[C@H]2C

References

General References
Not Available
ChemSpider
4470791
BindingDB
50478403
ChEBI
23527
ChEMBL
CHEMBL411729
ZINC
ZINC000003932776
PDBe Ligand
5RH
Wikipedia
Cytochalasin_B
PDB Entries
5eqi / 7wsm / 7wsn

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 Solubility0.00614 mg/mLALOGPS
logP4.05ALOGPS
logP4.08Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.11Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.86 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity136.42 m3·mol-1Chemaxon
Polarizability51.78 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0000900000-b43d9a3c228b7442573f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0001900000-501dc594fcc87a54430f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2000900000-a0b4c6c8534fd333d32c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0il0-0000900000-5f7f61298cc3a5914f04
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9005700000-c379c002850d83adceaa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0i0r-2319400000-bccda52929c288eed300
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]-223.4451294
predicted
DarkChem Lite v0.1.0
[M+H]+224.2411294
predicted
DarkChem Lite v0.1.0
[M+Na]+223.5021294
predicted
DarkChem Lite v0.1.0

Drug created at March 16, 2022 19:19 / Updated at March 19, 2022 06:30