precursor

Showing entry for Esculin

Identification

PhytoHub ID
PHUB000240
Name
Esculin
Systematic Name
Not Available
Synonyms
  • 6,7-Dihydroxycoumarin 6-beta-D-glucopyranoside
  • Aesculin
  • Bicolorin
  • Crataegin
  • Esculoside
CAS Number
Not Available
Average Mass
340.284
Monoisotopic Mass
340.079432095
Chemical Formula
C15H16O9
IUPAC Name
7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
InChI Key
XHCADAYNFIFUHF-TVKJYDDYSA-N
InChI Identifier
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.03e+01 g/l
LogS (ALOGPS)
-1.52
LogP (ALOGPS)
-0.53
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
145.91
Refractivity
77.65480000000001
Polarizability
31.583046709649228
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923549120067
pKa (strongest acidic)
8.116544190796061
Number of Rings
3
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

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
LC-MS/MSLC-ESI-QTOFWaters QTOF PremierPositive60VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters QTOF PremierNegative60VView Spectrum

Food Sources

NameGroup
Sweet basilHerbs and Spices PublicationsShow

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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