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

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

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Miscellaneous N-containing compounds
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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

Back

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