Ononin
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
Structure for Ononin
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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Chickpea | Pulses and beans | Show | ||
| Red clover | Pulses and beans | Publications | Show |
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