2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside
precursor
Showing entry for 2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside
Identification
- PhytoHub ID
- PHUB002305
- Name
- 2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside
- Systematic Name
- 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
- Synonyms
- 2-Gmbo
- 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one
- HMBOA beta-D-glucoside
- HMBOA glucoside
- HMBOA-Glc
- CAS Number
- 17622-26-3
- Average Mass
- 357.315
- Monoisotopic Mass
- 357.105981196
- Chemical Formula
- C15H19NO9
- IUPAC Name
- 2-[(3-hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- PMBZSEOAOIYRMW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)
- SMILES
COC1=CC2=C(C=C1)N=C(O)C(OC1OC(CO)C(O)C(O)C1O)O2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.12e+01 g/l
- LogS (ALOGPS)
- -1.50
- LogP (ALOGPS)
- -1.19
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 150.43
- Refractivity
- 81.6551
- Polarizability
- 34.06314928260138
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.6566517998713617
- pKa (strongest acidic)
- 1.1022345845094568
- 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 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
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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