Daidzein 4'-O-glucuronide
Showing entry for Daidzein 4'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001354
- Name
- Daidzein 4'-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 430.365
- Monoisotopic Mass
- 430.08999678
- Chemical Formula
- C21H18O10
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid
- InChI Key
- ATUYSKUVHUPXBV-XBPNQXGGNA-N
- InChI Identifier
InChI=1/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/s2
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([[email protected]]1O)C(O)=O
- Structure
Structure for Daidzein 4'-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 8.48e-01 g/l
- LogS (ALOGPS)
- -2.71
- LogP (ALOGPS)
- 1.06
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 162.98000000000002
- Refractivity
- 101.71379999999995
- Polarizability
- 41.26787389901516
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686826761383337
- pKa (strongest acidic)
- 3.18624805580845
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 125201
- PubChem
- 23930394
- Chemistry Dashboard
- DTXSID50635942
- MetaboLights
- MTBLC125201
- Phenol-Explorer
- 857
- FooDB (Compounds)
- FDB029883
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Daidzein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Spectra from Online Resources
No spectra 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Daidzein | Daidzein 4'-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C21H18O10 | 430.08999678 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available