Esculetin
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
Structure for Esculetin
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
External Links
- ChEBI
- 490095
- PubChem
- 5281416
- Chemistry Dashboard
- DTXSID3075383
- KNApSAcK
- C00002471
- MetaboLights
- MTBLC490095
- Phenol-Explorer
- 639
- FooDB (Compounds)
- FDB002775
- PeakForestCompound
- 000212
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 Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML01641 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML01652 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML01674 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML01684 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML81210 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML81211 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| FIO00077 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00078 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00079 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00080 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00081 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| FIO00082 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00083 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00084 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| JP004081 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| ML003901 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
| ML003951 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
| PR100474 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100938 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100939 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
| PS125001 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS125002 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS125003 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS125007 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS125008 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS125009 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
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 Metabolism
No data on inter-individual variations available