precursor

Showing entry for 2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID
PHUB002301
Name
2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one
Systematic Name
2-hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one
Synonyms
  • 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
  • HDMBOA
CAS Number
149182-67-2
Average Mass
225.2
Monoisotopic Mass
225.063722458
Chemical Formula
C10H11NO5
IUPAC Name
2-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
XCSFLMDXLJMLBA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3
SMILES
CON1C(=O)C(O)OC2=C1C=CC(OC)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.61e+01 g/l
LogS (ALOGPS)
-1.15
LogP (ALOGPS)
0.35
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
68.23000000000002
Refractivity
52.9528
Polarizability
21.282544686118772
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.529053443050746
pKa (strongest acidic)
9.995946563932062
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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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