| Common Name |
4,7-Dihydroxy-2,5-dimethoxyisoflavone
| Description |
4,7-Dihydroxy-2,5-dimethoxyisoflavone is found in plises. 4,7-Dihydroxy-2,5-dimethoxyisoflavone is from Phaseolus coccineus (scarlet runner bean) 4,7-Dihydroxy-2,5-dimethoxyisoflavone 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 HMDB29307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)
| Synonyms |
Not Available
| Chemical Formlia |
C17H14O6
| Average Molecliar Weight |
314.2895
| Monoisotopic Molecliar Weight |
314.07903818
| IUPAC Name |
7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-4H-chromen-4-one
| Traditional Name |
7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxychromen-4-one
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1
| InChI Identifier |
InChI=1S/C17H14O6/c1-21-13-5-9(18)3-4-11(13)12-8-23-15-7-10(19)6-14(22-2)16(15)17(12)20/h3-8,18-19H,1-2H3
| InChI Key |
YUJPVHPOLZJUES-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Isoflavonoids
| Direct Parent |
Isoflavones
| Alternative Parents |
Hydroxyisoflavonoids
Chromones
Methoxyphenols
Phenoxy compounds
Methoxybenzenes
Anisoles
Pyranones and derivatives
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
Vinylogous esters
Heteroaromatic compounds
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.043 mg/mLALOGPS
logP3.2ALOGPS
logP2.42ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)6.54ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.63 m3·mol-1ChemAxon
Polarizability31.19 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 |
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 |
FDB000363
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29307
| Metagene Link |
HMDB29307
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Theaflavin
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: 27874067
