Vitexin
precursor
Showing entry for Vitexin
Identification
- PhytoHub ID
- PHUB000912
- Name
- Vitexin
- Systematic Name
- Not Available
- Synonyms
- Apigenin 8-C-glucoside
- CAS Number
- Not Available
- Average Mass
- 432.381
- Monoisotopic Mass
- 432.105646844
- Chemical Formula
- C21H20O10
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
- InChI Key
- CWHSNVYWYFOEQJ-XOOUWMDMSA-N
- InChI Identifier
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
- SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1
- Structure
Structure for Vitexin
Calculated Properties
- Solubility (ALOGPS)
- 1.73e+00 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- 0.36
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 177.14
- Refractivity
- 106.03219999999999
- Polarizability
- 41.51851326617695
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9791926292654134
- pKa (strongest acidic)
- 6.172757071352738
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16954
- ChEBI
- 91693
- PubChem
- 5280441
- Chemistry Dashboard
- DTXSID90190287
- MetaboLights
- MTBLC16954
- FooDB (Compounds)
- FDB001706
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR100370 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100820 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS087401 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS087402 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS087403 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS087405 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS087407 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS087408 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS087409 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS087410 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS087411 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS087412 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
Food Sources
No food source 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Vitexin | Vitexin | rat | plasma | unchanged | <1h | 20-50 nmol/L | No data | C21H20O10 | 432.105646844 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|