2-beta-d-Glucopyranosyloxy-1,4-benzoxazin-3-one
PubChem CID: 14605137
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| Compound Synonyms | 2-beta-d-glucopyranosyloxy-1,4-benzoxazin-3-one, 285134-43-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2CC1CC1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]OCOcccccc6NC%10=O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1NC2CCCCC2OC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO8 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2OC1OC1CCCCO1 |
| Inchi Key | PYQSUTLVBSTCSK-BJPDSMLBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | blepharin, blepharin (benzoxazine glucoside) |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)OC1OccNC1=O |
| Compound Name | 2-beta-d-Glucopyranosyloxy-1,4-benzoxazin-3-one |
| Exact Mass | 327.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.095 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 327.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)/t8-,9-,10+,11-,13+,14?/m1/s1 |
| Smiles | C1=CC=C2C(=C1)NC(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Blepharis Edulis (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Blepharis Scindica (Plant) Rel Props:Reference:ISBN:9788185042084