precursor

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

Identification

PhytoHub ID
PHUB002299
Name
2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one
Systematic Name
2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one
Synonyms
  • 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
  • DIM2BOA
CAS Number
60032-92-0
Average Mass
241.199
Monoisotopic Mass
241.058637078
Chemical Formula
C10H11NO6
IUPAC Name
2,4-dihydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
VBXNJRCPOOQJML-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3
SMILES
COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.93e+00 g/l
LogS (ALOGPS)
-1.48
LogP (ALOGPS)
0.01
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
88.46000000000002
Refractivity
54.9337
Polarizability
22.05774918870614
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.5259106134688825
pKa (strongest acidic)
7.736364685962827
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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