precursor

Showing entry for 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID
PHUB002290
Name
2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one
Systematic Name
2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
Synonyms
  • DIMBOA
CAS Number
15893-52-4
Average Mass
211.173
Monoisotopic Mass
211.048072394
Chemical Formula
C9H9NO5
IUPAC Name
2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
GDNZNIJPBQATCZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3
SMILES
COC1=CC2=C(C=C1)N(O)C(=O)C(O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.46e+01 g/l
LogS (ALOGPS)
-0.93
LogP (ALOGPS)
0.13
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
79.23000000000002
Refractivity
48.4705
Polarizability
19.286126494345062
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.649065621954125
pKa (strongest acidic)
7.847779965290949
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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back