precursor

Showing entry for HDMBOA glucoside

Identification

PhytoHub ID
PHUB002308
Name
HDMBOA glucoside
Systematic Name
4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Synonyms
  • 4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-o
  • HDMBOA + O-Hex
  • HDMBOA-Glc
CAS Number
113565-33-6
Average Mass
387.341
Monoisotopic Mass
387.11654588
Chemical Formula
C16H21NO10
IUPAC Name
4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
UOASSFRPBORTCT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3
SMILES
CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.82e+01 g/l
LogS (ALOGPS)
-1.33
LogP (ALOGPS)
-0.53
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
147.38
Refractivity
85.36610000000002
Polarizability
36.73271461259398
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084922435305
pKa (strongest acidic)
12.206385274237205
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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