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
esculetin
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

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

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

Record IDSourceDescriptionView
BML01641MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01652MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01674MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01684MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML81210MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81211MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00077MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00078MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00079MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00080MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00081MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00082MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00083MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00084MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
JP004081MassBankEI-B Spectrum - -, [M]+*View Spectra
ML003901MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
ML003951MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
PR100474MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100938MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100939MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS125001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS125002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS125003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS125007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS125008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS125009ReSpectN/A Spectrum - 30, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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