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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:23 UTC
Update Date2022-03-07 02:52:38 UTC
HMDB IDHMDB0030679
Secondary Accession Numbers
  • HMDB30679
Metabolite Identification
Common NameCabreuvin
DescriptionCabreuvin belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, cabreuvin is considered to be a flavonoid. Based on a literature review very few articles have been published on Cabreuvin.
Structure
Data?1563862021
Synonyms
ValueSource
3'4'7-TrimethoxyisoflavoneHMDB
73'4'-TrimethoxyisoflavoneHMDB
3',4',7-TrimethoxyisoflavoneHMDB
3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-1-benzopyran-4-oneHMDB
3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-chromen-4-oneHMDB
7,3',4'-TrimethoxyisoflavoneHMDB
7-Methoxy-3-(3,4-dimethoxyphenyl)-4H-chromen-4-oneHMDB
Chemical FormulaC18H16O5
Average Molecular Weight312.3166
Monoisotopic Molecular Weight312.099773622
IUPAC Name3-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one
Traditional Namecabreuvin
CAS Registry Number1621-61-0
SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(OC)=C(OC)C=C1
InChI Identifier
InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3
InChI KeyUKWLNMIPRJLYGH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent7-O-methylisoflavones
Alternative Parents
Substituents
  • 3p-methoxyisoflavone
  • 4p-o-methylisoflavone
  • 7-o-methylisoflavone
  • Isoflavone
  • Chromone
  • Benzopyran
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.23ALOGPS
logP2.86ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.13 m³·mol⁻¹ChemAxon
Polarizability32.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+174.7931661259
DarkChem[M-H]-176.21631661259
DeepCCS[M+H]+178.7630932474
DeepCCS[M-H]-176.40230932474
DeepCCS[M-2H]-210.53530932474
DeepCCS[M+Na]+185.76230932474
AllCCS[M+H]+173.232859911
AllCCS[M+H-H2O]+169.632859911
AllCCS[M+NH4]+176.532859911
AllCCS[M+Na]+177.432859911
AllCCS[M-H]-176.832859911
AllCCS[M+Na-2H]-176.332859911
AllCCS[M+HCOO]-175.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CabreuvinCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(OC)=C(OC)C=C13927.6Standard polar33892256
CabreuvinCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(OC)=C(OC)C=C12856.2Standard non polar33892256
CabreuvinCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(OC)=C(OC)C=C12939.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cabreuvin GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0690000000-4af1402d353bb20c49112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cabreuvin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cabreuvin , positive-QTOFsplash10-0fr2-0490000000-9a44484614920381d4402017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 10V, Positive-QTOFsplash10-03di-0009000000-2cbec3877c995d5d69762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 20V, Positive-QTOFsplash10-03di-0019000000-485c58f31ea6497e70db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 40V, Positive-QTOFsplash10-0ufr-2690000000-9528c01d1f9dd2adb1762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 10V, Negative-QTOFsplash10-03di-0009000000-30e7c515938ae721f48e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 20V, Negative-QTOFsplash10-03di-0029000000-79b1067e57f4fb54550c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 40V, Negative-QTOFsplash10-0pdj-2490000000-c550dd916a511a890e3c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 10V, Positive-QTOFsplash10-03di-0009000000-0c9c5e8761c67e87c6242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 20V, Positive-QTOFsplash10-03di-0019000000-0e4bfe4c3300043fc21d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 40V, Positive-QTOFsplash10-016r-0290000000-100c4cc485f7c77c2b8c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 10V, Negative-QTOFsplash10-03di-0009000000-a968dea78994eb63447d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 20V, Negative-QTOFsplash10-03di-0029000000-7d8e16dc5eaa4aa1a7862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabreuvin 40V, Negative-QTOFsplash10-002k-0290000000-ce74bdf5fd877c8bf46b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002596
KNApSAcK IDC00009405
Chemspider ID545876
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound628528
PDB IDNot Available
ChEBI ID112111
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .