precursor

Showing entry for 2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside

Identification

PhytoHub ID
PHUB002294
Name
2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside
Systematic Name
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
Synonyms
  • Blepharin
  • HBOA glucoside
  • HBOA-Glc
CAS Number
27625-86-1
Average Mass
327.289
Monoisotopic Mass
327.095416511
Chemical Formula
C14H17NO8
IUPAC Name
2-[(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
PYQSUTLVBSTCSK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)
SMILES
OCC1OC(OC2OC3=CC=CC=C3N=C2O)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.49e+01 g/l
LogS (ALOGPS)
-1.34
LogP (ALOGPS)
-1.41
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
141.20000000000002
Refractivity
75.1919
Polarizability
30.914399898572363
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.9806946409408095
pKa (strongest acidic)
1.1698640095173665
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
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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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