| Common Name |
Isoferreirin
| Description |
Isoferreirin is found in fruits. Isoferreirin is a constituent of Dolichos biflorus (papadi).Isoferreirin belongs to the family of Isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29491 (Isoferreirin)
| Synonyms |
| Value |
Source |
4',5,7-Trihydroxy-2'-methoxyisoflavanoneHMDB
| Chemical Formlia |
C16H14O6
| Average Molecliar Weight |
302.2788
| Monoisotopic Molecliar Weight |
302.07903818
| IUPAC Name |
5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
| Traditional Name |
isoferreirin
| CAS Registry Number |
76656-75-2
| SMILES |
COC1=C(C=CC(O)=C1)C1COC2=CC(O)=CC(O)=C2C1=O
| InChI Identifier |
InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3
| InChI Key |
VODZWHSRITUHNI-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 2-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C2 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Isoflavonoids
| Direct Parent |
2-O-methylated isoflavonoids
| Alternative Parents |
Hydroxyisoflavonoids
Isoflavanols
Isoflavanones
Chromones
Methoxyphenols
Anisoles
Aryl alkyl ketones
Phenoxy compounds
Methoxybenzenes
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
Vinylogous acids
Oxacyclic compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
2p-methoxyisoflavonoid-skeleton
Isoflavanol
Isoflavanone
Hydroxyisoflavonoid
Isoflavan
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Isoflavonoids (LMPK12050503 )
| 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.15 mg/mLALOGPS
logP2.48ALOGPS
logP2.57ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.14 m3·mol-1ChemAxon
Polarizability29.63 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, Positivesplash10-0udi-0439000000-f935d68f92181bd84126View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0udr-0933000000-938eb046c9246d8aa0c1View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0f79-3900000000-ee2398fb409ee73b3722View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0udi-0019000000-0af4c2ca8b44a15cefc2View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0udi-1869000000-40a81608780e20d6184aView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-006x-9620000000-043ccee68ed8858c4c71View in MoNA
| 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 |
FDB000623
| KNApSAcK ID |
C00009554
| Chemspider ID |
137998
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29491
| Metagene Link |
HMDB29491
| METLIN ID |
Not Available
| PubChem Compound |
156743
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: FCCP
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: 16764833
