Biochanin A-7-O-glucuronide
Showing entry for Biochanin A-7-O-glucuronide
Identification
- PhytoHub ID
- PHUB001359
- Name
- Biochanin A-7-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 460.391
- Monoisotopic Mass
- 460.100561464
- Chemical Formula
- C22H20O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
- InChI Key
- KXYGEGYBMOCKNJ-SXFAUFNYSA-N
- InChI Identifier
InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
- SMILES
[H][[email protected]@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[[email protected]]([H])(C(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]1([H])O
- Structure
Structure for Biochanin A-7-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 172.20999999999995
- Refractivity
- 108.17699999999998
- Polarizability
- 44.34773022191551
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686826778068561
- pKa (strongest acidic)
- 2.7386132527602247
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Biochanin A | Polyphenols | Flavonoids | Isoflavones | Show Precursor |
Spectra
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
No food source information available of its precursor(s)
Metabolism
| Precursor | 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 |
Inter-Individual Variations Metabolism
No inter-individual variations available