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 Phytohub

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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