DIMBOA glucoside
PubChem CID: 441563
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| Compound Synonyms | DIMBOA glucoside, 113565-32-5, (2R)-DIMBOA glucoside, DIMBOA beta-D-glucoside, CHEBI:37573, (2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one, (2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside, 2H-1,4-Benzoxazin-3(4H)-one, 2-(beta-D-glucopyranosyloxy)-4-hydroxy-7-methoxy-, (2R)-, (2R)-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, DIMBOA-glucoside, 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside, CHEMBL519905, 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, DTXSID101316782, (2R)-2-I(2)-GDIMBOA, C04831, Q27117195, (R)-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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2CC1CC1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]OcccOC))ccc6NC%10=O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Dimboa glucoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Dimboa glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Dimboa glucoside can be found in common wheat and corn, which makes dimboa glucoside a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1NC2CCCCC2OC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-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 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19NO10 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2OC1OC1CCCCO1 |
| Inchi Key | WTGXAWKVZMQEDA-XFWGRBSCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside, (2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one, DIMBOA beta-D-glucoside, DIMBOA glucoside, (2R)-2-b-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one, (2R)-2-Β-D-glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one, DIMBOA b-D-glucoside, DIMBOA β-D-glucoside, (2r)-β-d-glucopyranosyloxy-4-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one, 2-(2,4-dihydroxy-1,4(2h)-benzoxazin-3(4h)-on-beta-d-glucoside, 2-(2,4-dihydroxy-7-methoxy-1-4(2h)-benzoxazin-3-(4h)on)-beta-d-glucoside, 2-(2-hydroxy-4,7-dimethoxy-1-4(2h)-benzoxazin-3-one-beta-d-glucoside, 2-(2-hydroxy-7-methoxy-1,4(2h)-benzoxazin-3(4h)-on-beta-d-glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1OccN(O)C1=O, cOC |
| Compound Name | DIMBOA glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 373.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.101 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 373.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all