precursor

Showing entry for 2-Hydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID
PHUB002298
Name
2-Hydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one
Systematic Name
2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
Synonyms
  • HM2BOA
CAS Number
Not Available
Average Mass
225.2
Monoisotopic Mass
225.063722458
Chemical Formula
C10H11NO5
IUPAC Name
2-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
QGQDJHMEMSIGMY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)
SMILES
COC1=C(OC)C2=C(NC(=O)C(O)O2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.36e+01 g/l
LogS (ALOGPS)
-1.22
LogP (ALOGPS)
0.55
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
77.02000000000001
Refractivity
54.94990000000001
Polarizability
21.18727293779267
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.5176028287809915
pKa (strongest acidic)
10.007188568237554
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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