| Common Name |
7-Acetoxy-2-methylisoflavone
| Description |
7-Acetoxy-2-methylisoflavone is found in herbs and spices. 7-Acetoxy-2-methylisoflavone is isolated from Glycyrrhiza glabra (licorice) 7-Acetoxy-2-methylisoflavone belongs to the family of Isoflavones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone group at the C4 carbon atom.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29364 (7-Acetoxy-2-methylisoflavone)
| Synonyms |
| Value |
Source |
7-Acetyloxy-2-methylisoflavoneHMDB
| Chemical Formlia |
C18H14O4
| Average Molecliar Weight |
294.3014
| Monoisotopic Molecliar Weight |
294.089208936
| IUPAC Name |
2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate
| Traditional Name |
2-methyl-4-oxo-3-phenylchromen-7-yl acetate
| CAS Registry Number |
3211-63-0
| SMILES |
CC(=O)OC1=CC=C2C(=O)C(=C(C)OC2=C1)C1=CC=CC=C1
| InChI Identifier |
InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3
| InChI Key |
DPIAJERHFDBLPT-UHFFFAOYSA-N
| Chemical Taxonomy |
| 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
Benzene and substituted derivatives
Heteroaromatic compounds
Acetate salts
Carboxylic acid esters
Oxacyclic compounds
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Isoflavone
Chromone
1-benzopyran
Benzopyran
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Acetate salt
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Isoflavonoids (LMPK12050003 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point161 – 162 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.015 mg/mLALOGPS
logP3.66ALOGPS
logP3.15ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.69 m3·mol-1ChemAxon
Polarizability31.37 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – , positivesplash10-0udi-0590000000-2651d13d8d3edb7b5d77View in MoNA
| 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 |
Membrane
| 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 |
FDB000431
| KNApSAcK ID |
C00009395
| Chemspider ID |
235753
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29364
| Metagene Link |
HMDB29364
| METLIN ID |
Not Available
| PubChem Compound |
268208
| PDB ID |
Not Available
| ChEBI ID |
486616
Product: Tetrabenazine ((+)-)
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: 27581523
