precursor

Showing entry for Esculetin

Identification

PhytoHub ID
PHUB000239
Name
Esculetin
Systematic Name
Not Available
Synonyms
  • 6,7-dihydroxy-2H-1-benzopyran-2-one
  • 6,7-Dihydroxycoumarin
  • Aesculetin
  • Cichorigenin
  • Esculetol
CAS Number
Not Available
Average Mass
178.143
Monoisotopic Mass
178.026608673
Chemical Formula
C9H6O4
IUPAC Name
6,7-dihydroxy-2H-chromen-2-one
InChI Key
ILEDWLMCKZNDJK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES
OC1=C(O)C=C2C=CC(=O)OC2=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.60e+00 g/l
LogS (ALOGPS)
-1.59
LogP (ALOGPS)
1.38
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
66.76
Refractivity
45.510400000000004
Polarizability
16.308798219269406
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.265690100804251
pKa (strongest acidic)
7.9149077763827895
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycoumarins
Direct Parent Name
6,7-dihydroxycoumarins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "7-hydroxycoumarins", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["a coumarin", "coumarins", "hydroxycoumarin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "6,7-dihydroxycoumarin", "7-hydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)OC(=O)C=C2)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLC-ESI-ITFTinstrument=LTQ Orbitrap Velos Thermo ScientificnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=UPLC Q-Tof Premier, WatersnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=UPLC Q-Tof Premier, WatersnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-ITFTinstrument=LTQ Orbitrap Velos Thermo ScientificpositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=UPLC Q-Tof Premier, WaterspositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFpositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFpositiveVView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

No food source information available

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

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