Bungeiside A
PubChem CID: 127685
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| Compound Synonyms | Bungeiside A, Bungeiside-A, 2-O-Glucosyl-5-hydroxyacetophenone, 149475-52-5, 1-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone, DTXSID00164277, Ethanone, 1-(2-(beta-D-glucopyranosyloxy)-5-hydroxyphenyl)-, 1-(5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone, DTXCID5086768 |
|---|---|
| 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-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C14H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXBCTYRBTGLIQW-RKQHYHRCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.151 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.448 |
| Compound Name | Bungeiside A |
| 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)8-4-7(17)2-3-9(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=CC(=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