precursor

Showing entry for Ononin

Identification

PhytoHub ID
PHUB003033
Name
Ononin
Systematic Name
Formononetin 7-O-β-D-glucopyranoside
Synonyms
  • Formononetin 7-O-glucoside
CAS Number
486-62-4
Average Mass
430.409
Monoisotopic Mass
430.126382288
Chemical Formula
C22H22O9
IUPAC Name
3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
MGJLSBDCWOSMHL-MIUGBVLSSA-N
InChI Identifier
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILES
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
134.91
Refractivity
106.3287
Polarizability
43.52992574924038
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343722586
pKa (strongest acidic)
12.200140013404614
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
ChickpeaPulses and beansShow
Red cloverPulses and beans PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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