beta-Apopicropodophyllin

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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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
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
ChemSpider
4954540
ChEMBL
CHEMBL330498

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 Solubility0.0221 mg/mLALOGPS
logP3.05ALOGPS
logP2.93Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.07Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area72.45 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity103.02 m3·mol-1Chemaxon
Polarizability40.44 Å3Chemaxon
Number of Rings5Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0039000000-a1e110c5acb5e6aa00ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-c0c9a2c5938fd1033575
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0019000000-6b411de022aa51039353
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0019000000-68d566a37a43292d9fc1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr2-0149000000-95b840d17836151af5c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-7379000000-1c639896b9de4b3de470
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]-208.8281529
predicted
DarkChem Lite v0.1.0
[M-H]-209.7581529
predicted
DarkChem Lite v0.1.0
[M+H]+210.1832529
predicted
DarkChem Lite v0.1.0
[M+H]+211.3464529
predicted
DarkChem Lite v0.1.0
[M+Na]+209.2017529
predicted
DarkChem Lite v0.1.0
[M+Na]+209.9626529
predicted
DarkChem Lite v0.1.0

Drug created at December 10, 2019 19:10 / Updated at June 12, 2020 16:53