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
formononetin
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

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

Taxonomy

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

Record IDSourceDescriptionView
BML00163MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00177MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00204MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00217MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00230MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81255MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81256MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
PB000902MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PR100312MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100744MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS068001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS068002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS068003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS068004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS068007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS068008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS068009ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS068010ReSpectN/A Spectrum - 40, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Formononetin Formononetin 7-O-glucuronidehumanurinehost metabolismC23H24O10460.136946973 Publications
Formononetin Formononetin sulfatehumanurinehost metabolism Publications
Formononetin Dihydroformononetinhumanurinehost metabolismC16H14O4270.089208931 Publications
Formononetin Calycosinhumanurinehost metabolismC16H12O5284.068473486 Publications
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