Bungeiside B
PubChem CID: 127689
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| Compound Synonyms | Bungeiside B, Bungeiside-B, 149561-88-6, 2-O-Glucosyl-4-hydroxyacetophenone, 1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone, DTXSID40164337, 1-(2-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone, Ethanone, 1-(2-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-, 1-(4-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone, DTXCID2086828 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C14H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEIZKRYEGCOJBJ-RKQHYHRCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.153 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.387 |
| Compound Name | Bungeiside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6743161818181814 |
| Inchi | InChI=1S/C14H18O8/c1-6(16)8-3-2-7(17)4-9(8)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients