beta-Apopicropodophyllin

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

Identification

Name
beta-Apopicropodophyllin
Accession Number
DB15590
Type
Small Molecule
Groups
Experimental
Description

beta-Apopicropodophyllin is a component of the freshwater plant Micranthemum umbrosum.

Structure
Thumb
Synonyms
  • beta-Apopicropodophyllin
  • β-apopicropodophyllin
Categories
UNII
Not Available
CAS number
477-52-1
Weight
Average: 396.395
Monoisotopic: 396.120902984
Chemical Formula
C22H20O7
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
ChemSpider
4954540
ChEMBL
CHEMBL330498

Clinical Trials

Clinical Trials
Not Available

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
Not Available

Taxonomy

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

Drug created on December 10, 2019 12:10 / Updated on June 12, 2020 10:53

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