Zeanoside B
PubChem CID: 13988327
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| Compound Synonyms | Zeanoside B, CHEBI:179660, DTXSID401153288, 8-(I(2)-D-Glucopyranosyloxy)-1,2-dihydro-2-oxo-4-quinolinecarboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CCCCC3)C2C1 |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6[nH]c=O)cc6C=O)O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from immature corn kernels (Zea mays) (Gramineae). Zeanoside B is found in cereals and cereal products and corn. |
| Scaffold Graph Node Level | OC1CCC2CCCC(OC3CCCCO3)C2N1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-quinoline-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO9 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(OC3CCCCO3)c2[nH]1 |
| Inchi Key | GRKTWUMXBYWXNZ-JCILWVLBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Zeanoside B, zeanoside a |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cC(=O)O, cO[C@@H](C)OC, c[nH]c |
| Compound Name | Zeanoside B |
| Exact Mass | 367.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.09 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 367.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t9-,12-,13+,14-,16-/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C=C2C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all