Prunetin
precursor
Showing entry for Prunetin
Identification
- PhytoHub ID
- PHUB000230
- Name
- Prunetin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 284.267
- Monoisotopic Mass
- 284.068473486
- Chemical Formula
- C16H12O5
- IUPAC Name
- 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
- InChI Key
- KQMVAGISDHMXJJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
- SMILES
COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.86e-02 g/l
- LogS (ALOGPS)
- -3.69
- LogP (ALOGPS)
- 3.36
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 76.1652
- Polarizability
- 28.71558532516797
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.737551646594349
- pKa (strongest acidic)
- 7.323399360483996
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated isoflavonoids
- Direct Parent Name
- 7-O-methylisoflavones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Isoflavonoids", "a small molecule", "hydroxyisoflavone", "isoflavones", "methoxyisoflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "7-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]
Spectra from Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | positive | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=COC2=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 10V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 20V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 40V | View Spectrum | |
LC-MS/MS | ESI-TOF | Not Available | Negative | 30V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 10V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 20V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 40V | View Spectrum | |
LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 30V | View Spectrum | |
LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | adduct_type [M+H]+ original_collision_energy 35% nominal Data from FlavonoidSearch July 2020 LTQ-FT-ICR, Thermo Scientific | positive | 19V | View Spectrum | |
LC-MS/MS | LC-ESI-IT | adduct_type [M+H]+ original_collision_energy 35% nominal Data from FlavonoidSearch July 2020 LTQ Ion trap, Thermo Scientific | positive | 19V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Positive | 20V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Positive | 30V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
Name | Group | |||
---|---|---|---|---|
Liquorice | Confectioneries and desserts | Publications | Show | |
Red clover | Pulses and beans | Publications | Show | |
Tart cherry | Fruit, Drupes | 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