Formononetin
precursor
Showing entry for Formononetin
Identification
- PhytoHub ID
- PHUB000224
- Name
- Formononetin
- Systematic Name
- Not Available
- Synonyms
- 4'-Methyldaidzein
- 7-Hydroxy-4'-methoxyisoflavone
- Biochanin B
- Neochanin
- Pratol
- CAS Number
- Not Available
- Average Mass
- 268.268
- Monoisotopic Mass
- 268.073558866
- Chemical Formula
- C16H12O4
- IUPAC Name
- 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
- InChI Key
- HKQYGTCOTHHOMP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
- SMILES
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
- Structure
Structure for Formononetin
Calculated Properties
- Solubility (ALOGPS)
- 4.02e-02 g/l
- LogS (ALOGPS)
- -3.82
- LogP (ALOGPS)
- 3.56
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 55.76
- Refractivity
- 74.18430000000001
- Polarizability
- 27.843678310293292
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.71378120136908
- pKa (strongest acidic)
- 6.478252867302431
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18088
- PubChem
- 5280378
- Chemistry Dashboard
- DTXSID4022311
- KNApSAcK
- C00002525
- MetaboLights
- MTBLC18088
- Phenol-Explorer
- 395
- Exposome Explorer
- 38
- FooDB (Compounds)
- FDB012219
- PeakForestCompound
- 000197
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated isoflavonoids
- Direct Parent Name
- 4'-O-methylisoflavones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["7-hydroxyisoflavones", "Isoflavonoids", "a 4'-methoxyisoflavone", "isoflavones", "methoxyisoflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "4p-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00163 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00177 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00204 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00217 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00230 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML81255 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML81256 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| PB000902 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PR100312 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100744 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS068001 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS068002 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS068003 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS068004 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS068007 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS068008 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS068009 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS068010 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Formononetin | Formononetin 7-O-glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | C23H24O10 | 460.136946973 | Publications | |||
| Formononetin | Formononetin sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| Formononetin | Dihydroformononetin | human | urine | host metabolism | Not Available | Not Available | Not Available | C16H14O4 | 270.089208931 | Publications | |||
| Formononetin | Calycosin | human | urine | host metabolism | Not Available | Not Available | Not Available | C16H12O5 | 284.068473486 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available