PhytoHub: Showing entry for 2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside

2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside

Identification

PhytoHub ID

PHUB002306

Name

2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside

Systematic Name

4-hydroxy-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

Synonyms

DIMBOA glucoside
DIMBOA-beta-D-glucoside
DIMBOA-Glc

CAS Number

18607-79-9

Average Mass

373.314

Monoisotopic Mass

373.100895816

Chemical Formula

C₁₅H₁₉NO₁₀

IUPAC Name

4-hydroxy-7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

InChI Key

WTGXAWKVZMQEDA-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3

SMILES

COC1=CC2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.84e+01 g/l
LogS (ALOGPS): -1.31
LogP (ALOGPS): -1.16
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 4
Polar Surface Area: 158.38
Refractivity: 80.88380000000001
Polarizability: 34.71634370388122
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.9810849224353024
pKa (strongest acidic): 7.850266350203712
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Miscellaneous N-containing compound metabolites
Sub-class: Hydroxamic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one	N-containing compounds	Miscellaneous N-containing compounds	Not Available	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside