Bungeiside D
PubChem CID: 127687
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| Compound Synonyms | Bungeiside D, Bungeiside-D, 149475-54-7, 4-O-Priverosyl-2-hydroxyacetophenone, 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone, DTXSID20164279, Ethanone, 1-(2-hydroxy-4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-, 1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyphenyl)ethanone, DTXCID9086770 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C19H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKOIOWJTRVFMHP-BMVMOQKNSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.837 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.311 |
| Compound Name | Bungeiside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8177368064516133 |
| Inchi | InChI=1S/C19H26O12/c1-7(20)9-3-2-8(4-10(9)21)30-19-17(27)15(25)14(24)12(31-19)6-29-18-16(26)13(23)11(22)5-28-18/h2-4,11-19,21-27H,5-6H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients