Ipriflavone

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

Identification

Generic Name
Ipriflavone
DrugBank Accession Number
DB13618
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 280.3178
Monoisotopic: 280.109944378
Chemical Formula
C18H16O3
Synonyms
  • ipriflavona
  • Ipriflavone

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
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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

Products

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Categories

ATC Codes
M05BX01 — Ipriflavone
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-benzopyran / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromone / Ether / Heteroaromatic compound / Hydrocarbon derivative / Isoflavone
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aromatic ether, isoflavones (CHEBI:31719)
Affected organisms
Not Available

Chemical Identifiers

UNII
80BJ7WN25Z
CAS number
35212-22-7
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

References

General References
Not Available
Human Metabolome Database
HMDB0032987
ChemSpider
3616
BindingDB
43662
RxNav
51487
ChEBI
31719
ChEMBL
CHEMBL165790
ZINC
ZINC000000004016
Wikipedia
Ipriflavone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
TabletOral
Capsule
TabletOral200 mg
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-MSsplash10-0w29-0390000000-051f67f9dea7bb6296ed
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-5243c2893ef63e47b399
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-93664f43ca07f4bad8ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-9df984f75fb6224fa4e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0090000000-ba45dddd5171ff3ea90a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w0-1690000000-d970c09cb1d880843ade
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0674-2960000000-a1e4b35a46219bfb2315
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]-180.0156415
predicted
DarkChem Lite v0.1.0
[M-H]-178.7768415
predicted
DarkChem Lite v0.1.0
[M-H]-167.06956
predicted
DeepCCS 1.0 (2019)
[M+H]+181.4179415
predicted
DarkChem Lite v0.1.0
[M+H]+180.6062415
predicted
DarkChem Lite v0.1.0
[M+H]+169.4276
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.3450415
predicted
DarkChem Lite v0.1.0
[M+Na]+179.7008415
predicted
DarkChem Lite v0.1.0
[M+Na]+175.52074
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54