| Common Name |
3,3,7-Trihydroxy-4-methoxyflavone
| Description |
3,3,7-Trihydroxy-4-methoxyflavone is isolated from quebracho heartwood3,3,7-Trihydroxy-4-methoxyflavone belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29492 (3,3',7-Trihydroxy-4'-methoxyflavone)
| Synonyms |
| Value |
Source |
Fisetin 4'-methyl etherHMDB
| Chemical Formlia |
C16H12O6
| Average Molecliar Weight |
300.2629
| Monoisotopic Molecliar Weight |
300.063388116
| IUPAC Name |
3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
| Traditional Name |
fisetin 4-methyl ether
| CAS Registry Number |
57396-72-2
| SMILES |
COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=CC=C(O)C=C2O1
| InChI Identifier |
InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3
| InChI Key |
QVYSSMFEUBQBEU-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
Flavonols
| Alternative Parents |
4-O-methylated flavonoids
3-hydroxyflavonoids
3-hydroxyflavonoids
7-hydroxyflavonoids
Chromones
Methoxyphenols
Methoxybenzenes
Anisoles
Phenoxy compounds
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Pyranones and derivatives
1-hydroxy-4-unsubstituted benzenoids
Heteroaromatic compounds
Oxacyclic compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Flavones and Flavonols (LMPK12111569 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point288 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.07 mg/mLALOGPS
logP2.09ALOGPS
logP1.96ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.32ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.36 m3·mol-1ChemAxon
Polarizability29.75 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000625
| KNApSAcK ID |
C00004582
| Chemspider ID |
4527119
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29492
| Metagene Link |
HMDB29492
| METLIN ID |
Not Available
| PubChem Compound |
5378244
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BH3I-1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 16675639
