precursor

Showing entry for DIM2BOA glucoside

Identification

PhytoHub ID
PHUB002307
Name
DIM2BOA glucoside
Systematic Name
4-hydroxy-7,8-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Synonyms
  • 2-(2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one)-b-D-glucopyranose
  • DIM2BOA-beta-D-glucoside
  • DIM2BOA-Glc
CAS Number
40246-08-0
Average Mass
403.34
Monoisotopic Mass
403.1114605
Chemical Formula
C16H21NO11
IUPAC Name
4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
CFUFRWCJGZYVHK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3
SMILES
COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.15e+01 g/l
LogS (ALOGPS)
-1.55
LogP (ALOGPS)
-1.08
Hydrogen Acceptors
11
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
167.60999999999999
Refractivity
87.34700000000001
Polarizability
37.490925310038136
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084922435354
pKa (strongest acidic)
7.738384769746861
Number of Rings
3
Rule of Five
No
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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