beta-Apopicropodophyllin
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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
- beta-Apopicropodophyllin
- DrugBank Accession Number
- DB15590
- Background
beta-Apopicropodophyllin is a component of the freshwater plant Micranthemum umbrosum.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 396.395
Monoisotopic: 396.120902984 - Chemical Formula
- C22H20O7
- Synonyms
- beta-Apopicropodophyllin
- β-apopicropodophyllin
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as furanonaphthodioxoles. These are aromatic heterocyclic compounds containing a 1,3-dioxole ring linearly fused to the a naphthofuran.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Naphthofurans
- Sub Class
- Furanonaphthodioxoles
- Direct Parent
- Furanonaphthodioxoles
- Alternative Parents
- Naphthalenes / Benzodioxoles / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Butenolides / Enoate esters / Lactones / Oxacyclic compounds show 5 more
- Substituents
- 2-furanone / Acetal / Alkyl aryl ether / Alpha,beta-unsaturated carboxylic ester / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzodioxole / Carbonyl group / Carboxylic acid derivative show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 477-52-1
- InChI Key
- OPGVEBTYBAOEHZ-LJQANCHMSA-N
- InChI
- InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3/t19-/m1/s1
- IUPAC Name
- (10R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,11(15)-tetraen-12-one
- SMILES
- COC1=CC(=CC(OC)=C1OC)[C@H]1C2=C(COC2=O)CC2=C1C=C1OCOC1=C2
References
- General References
- Not Available
- External Links
- ChemSpider
- 4954540
- ChEMBL
- CHEMBL330498
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 0.0221 mg/mL ALOGPS logP 3.05 ALOGPS logP 2.93 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 13.07 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 72.45 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 103.02 m3·mol-1 Chemaxon Polarizability 40.44 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 splash10-0002-0039000000-a1e110c5acb5e6aa00ca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-c0c9a2c5938fd1033575 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0019000000-6b411de022aa51039353 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0019000000-68d566a37a43292d9fc1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fr2-0149000000-95b840d17836151af5c7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-7379000000-1c639896b9de4b3de470 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]- 208.8281529 predictedDarkChem Lite v0.1.0 [M-H]- 209.7581529 predictedDarkChem Lite v0.1.0 [M+H]+ 210.1832529 predictedDarkChem Lite v0.1.0 [M+H]+ 211.3464529 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.2017529 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.9626529 predictedDarkChem Lite v0.1.0
Drug created at December 10, 2019 19:10 / Updated at June 12, 2020 16:53