Fisetin
precursor
Showing entry for Fisetin
Identification
- PhytoHub ID
- PHUB000657
- Name
- Fisetin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 286.239
- Monoisotopic Mass
- 286.047738042
- Chemical Formula
- C15H10O6
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
- InChI Key
- XHEFDIBZLJXQHF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
- SMILES
OC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.51e-01 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 2.03
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 1
- Polar Surface Area
- 107.22000000000001
- Refractivity
- 74.8813
- Polarizability
- 27.64583811982414
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.856247726581812
- pKa (strongest acidic)
- 6.3180160019747795
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 42567
- PubChem
- 5281614
- Chemistry Dashboard
- DTXSID4022317
- KNApSAcK
- C00004579
- MetaboLights
- MTBLC42567
- FooDB (Compounds)
- FDB000624
- PeakForestCompound
- 000514
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavones
- Direct Parent Name
- Flavonols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["3'-hydroxyflavonoid", "7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "tetrahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
BML00281 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00299 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML00306 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00310 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML81235 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML81236 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
FIO00085 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00086 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00087 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00088 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00089 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
FIO00090 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00091 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00092 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00093 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00094 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Fisetin | Fisetin | human | plasma | unchanged | <1h | >20µmol/L | Not Available | C15H10O6 | 286.047738042 | Publications | |||
Fisetin | Geraldone | human | plasma | unknown | <1h | >20µmol/L | Not Available | C16H12O5 | 284.068473486 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|