Cytochalasin B
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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
- Weight
- Average: 479.617
Monoisotopic: 479.267173295 - Chemical Formula
- C29H37NO5
- Synonyms
- Cytochalasin-B
- Phomin
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 4470791
- BindingDB
- 50478403
- ChEBI
- 23527
- ChEMBL
- CHEMBL411729
- ZINC
- ZINC000003932776
- PDBe Ligand
- 5RH
- Wikipedia
- Cytochalasin_B
- PDB Entries
- 5eqi / 7wsm / 7wsn
Clinical Trials
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
Property Value Source Water Solubility 0.00614 mg/mL ALOGPS logP 4.05 ALOGPS logP 4.08 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 13.11 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.86 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 136.42 m3·mol-1 Chemaxon Polarizability 51.78 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0000900000-b43d9a3c228b7442573f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0001900000-501dc594fcc87a54430f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2000900000-a0b4c6c8534fd333d32c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0il0-0000900000-5f7f61298cc3a5914f04 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9005700000-c379c002850d83adceaa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0i0r-2319400000-bccda52929c288eed300 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.4451294 predictedDarkChem Lite v0.1.0 [M+H]+ 224.2411294 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.5021294 predictedDarkChem Lite v0.1.0
Drug created at March 16, 2022 19:19 / Updated at March 19, 2022 06:30