Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2015-07-20 22:37:04 UTC
Primary IDFDB010976
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIpriflavone
DescriptionIpriflavone, also known as osten or yambolap, 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. Based on a literature review a significant number of articles have been published on Ipriflavone.
CAS Number35212-22-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP4.39ALOGPS
logP3.95ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.37 m³·mol⁻¹ChemAxon
Polarizability30.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H16O3
IUPAC name3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one
InChI IdentifierInChI=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
InChI KeySFBODOKJTYAUCM-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=CC=C1
Average Molecular Weight280.3178
Monoisotopic Molecular Weight280.109944378
Classification
Description 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIpriflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w29-0390000000-051f67f9dea7bb6296edSpectrum
Predicted GC-MSIpriflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0019-0090000000-63dafe3f27f62baa79972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0090000000-ab634420d7f97dfd41d62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0gbi-0900000000-a0a4ec5ae5712522b4182017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0019-0190000000-f4978be2136d7c5c6e4b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-3950000000-554557c5050b7f89c5242017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0019-0590000000-d4bf2e0f2ef85ce5ae252021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0019-0090000000-63dafe3f27f62baa79972021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-0900000000-a0a4ec5ae5712522b4182021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-ab634420d7f97dfd41d62021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-f76aaa65e9cf3a1a73502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-814ffd694c05e744612a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-4980000000-a90f34c7e3c598214b4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-ad57e3e89bea631c0c372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-1e95c81afaf20bc2c82c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3790000000-a9eb86833997f850bcff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-3d7bebae22c9483bc5552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-f2be324d5bcacaa8426b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0590000000-6e164e76249d4ea74e332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0090000000-5adac45f979a56a2d8a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-3c49bf47e9be0ccca57c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rm-2490000000-b3e9c90f7663522412502021-09-22View Spectrum
NMRNot Available
ChemSpider ID3616
ChEMBL IDCHEMBL165790
KEGG Compound IDNot Available
Pubchem Compound ID3747
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32987
CRC / DFC (Dictionary of Food Compounds) IDFXK28-R:FXK30-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference