Biochanin A
precursor
Showing entry for Biochanin A
Identification
- PhytoHub ID
- PHUB000220
- Name
- Biochanin A
- Systematic Name
- Not Available
- Synonyms
- 4'-Methylgenistein
- 5,7-Dihydroxy-4'-methoxyisoflavone
- Pratensol
- CAS Number
- Not Available
- Average Mass
- 284.267
- Monoisotopic Mass
- 284.068473486
- Chemical Formula
- C16H12O5
- IUPAC Name
- 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
- InChI Key
- WUADCCWRTIWANL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
- SMILES
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
- Structure
Structure for Biochanin A
Calculated Properties
- Solubility (ALOGPS)
- 5.83e-02 g/l
- LogS (ALOGPS)
- -3.69
- LogP (ALOGPS)
- 3.44
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 76.16519999999997
- Polarizability
- 28.67070117912462
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.716057035165476
- pKa (strongest acidic)
- 6.5479486099736
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 17574
- PubChem
- 5280373
- Chemistry Dashboard
- DTXSID1022394
- KNApSAcK
- C00002510
- MetaboLights
- MTBLC17574
- Phenol-Explorer
- 397
- Exposome Explorer
- 37
- PeakForestCompound
- 000193
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", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["7-hydroxyisoflavones", "Isoflavonoids", "isoflavones", "methoxyisoflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-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", "Vinylogous acid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00747 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00754 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00761 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML00767 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00772 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00777 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML80820 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML80821 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| CE000046 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
| CE000047 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
| CE000048 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
| CE000049 | MassBank | LC-ESI-ITFT Spectrum - 70eV, unspecified | View Spectra |
| CE000050 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
| PB000241 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PB000261 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
| PB000262 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| PB000263 | MassBank | LC-ESI-QTOF Spectrum - 55 eV, unspecified | View Spectra |
| PB005707 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| PB005708 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PB005709 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| PB005710 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
| PB005711 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Biochanin A | Biochanin A-7-O-glucuronide | human | Not Available | host metabolism | Not Available | Not Available | Not Available | C22H20O11 | 460.100561464 | ||||
| Biochanin A | Biochanin A sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| Biochanin A | 2,3-Dihydrobiochanin A | human | urine | host metabolism | Not Available | Not Available | Not Available | C16H14O5 | 286.084123551 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available