4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside
PubChem CID: 11132470
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| Compound Synonyms | DIMBOA glucoside, 18607-79-9, 4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside, 4-hydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one, DIMBOA-Glc, 4-Hydroxy-7-methoxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-benzo[b][1,4]oxazin-3(4H)-one, DIMBOA-beta-D-glucoside, starbld0016032, 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside, 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside, 2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-O-glucoside, CHEBI:16603, DTXSID10456397, Q27101992, 2-beta-d-glucopyranosyloxy-4-hydroxy-7-methoxy-1,4-benzoxazin-3-one |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | False |
| Molecular Formula | C15H19NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTGXAWKVZMQEDA-XGHDNVSXSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 373.101 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 373.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0470160307692313 |
| Inchi | 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/t9-,10-,11+,12-,14+,15?/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients