Ipriflavone

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

Identification

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Name
Ipriflavone
Accession Number
DB13618
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • ipriflavona
  • Ipriflavone
Categories
UNII
80BJ7WN25Z
CAS number
35212-22-7
Weight
Average: 280.3178
Monoisotopic: 280.109944378
Chemical Formula
C18H16O3
InChI Key
SFBODOKJTYAUCM-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
IUPAC Name
3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one
SMILES
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=CC=C1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0032987
ChemSpider
3616
BindingDB
43662
ChEBI
31719
ChEMBL
CHEMBL165790
Wikipedia
Ipriflavone
ATC Codes
M05BX01 — Ipriflavone

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 Solubility0.0044 mg/mLALOGPS
logP4.39ALOGPS
logP3.95ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.37 m3·mol-1ChemAxon
Polarizability30.91 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0019-0090000000-63dafe3f27f62baa7997
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0090000000-ab634420d7f97dfd41d6
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0gbi-0900000000-a0a4ec5ae5712522b418
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0019-0190000000-f4978be2136d7c5c6e4b
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-3950000000-554557c5050b7f89c524

Taxonomy

Description
This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Isoflavonoids
Sub Class
Isoflav-2-enes
Direct Parent
Isoflavones
Alternative Parents
Chromones / Pyranones and derivatives / Alkyl aryl ethers / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Isoflavone / Chromone / Benzopyran / 1-benzopyran / Alkyl aryl ether / Pyranone / Monocyclic benzene moiety / Pyran / Benzenoid / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aromatic ether, isoflavones (CHEBI:31719)

Drug created on June 23, 2017 14:45 / Updated on June 04, 2019 07:56