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Showing Compound Hymenoxin (FDB011330)

Record Information
Version1.0
Creation date2010-04-08 22:09:35 UTC
Update date2019-11-26 03:04:49 UTC
Primary IDFDB011330
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHymenoxin
DescriptionHymenoxin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, hymenoxin is considered to be a flavonoid. Hymenoxin has been detected, but not quantified in, a few different foods, such as herbs and spices, peppermints (Mentha X piperita), and sunflowers (Helianthus annuus). This could make hymenoxin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hymenoxin.
CAS Number56003-01-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-oneMeSH
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-oneHMDB
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one, 9ciHMDB
5,7-Dihydroxy-6,8,3',4'-tetramethoxyflavoneHMDB
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one, 9CIdb_source
Hymenoxindb_source
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP2.56ALOGPS
logP2.38ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)6.63ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.79 m³·mol⁻¹ChemAxon
Polarizability37.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H18O8
IUPAC name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3
InChI KeyQCOSAYZZNVASNN-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1
Average Molecular Weight374.3414
Monoisotopic Molecular Weight374.100167552
Classification
Description Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.96%; H 4.85%; O 34.19%DFC
Melting PointMp 215-216°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data378 () (MeOH/NaOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHymenoxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-0309000000-96803ea8fab2a40cfd73Spectrum
Predicted GC-MSHymenoxin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-1302960000-53ae9c78d15826446588Spectrum
Predicted GC-MSHymenoxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHymenoxin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-2fe7f25a66d95e17bff6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-4e3eac65acb784849e8cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-0249000000-2cba7c00908453443715Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-acc70738885b350dd962Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-db2c4ca8a5537ca76e8fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufs-1179000000-f40d3a1601c4bd92fdcfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-1f27f17f2934275a863dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-4f32596de87dafc8d490Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-0159000000-df13e37ed0c045740853Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-8592cbcce079c9a0dd64Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-cc2705cd52375ce71521Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0029000000-0dfe0f6387296aa867e0Spectrum
NMRNot Available
ChemSpider ID149913
ChEMBL IDCHEMBL504325
KEGG Compound IDNot Available
Pubchem Compound ID171488
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33306
CRC / DFC (Dictionary of Food Compounds) IDGNB13-J:GNB13-J
EAFUS IDNot Available
Dr. Duke IDHYMENOXIN
BIGG IDNot Available
KNApSAcK IDC00003934
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
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
aldose reductase inhibitor48550 An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of aldehyde reductase (EC 1.1.1.21).DUKE
cancer preventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
mutagenicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).