Bungeiside C
PubChem CID: 127686
Connections displayed (default: 10).
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| Compound Synonyms | Bungeiside C, 149475-53-6, Asterbatanoside A, 4-O-Priverosyl acetophenone, 1-[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, Bungeiside-C, CHEMBL3402767, DTXSID60164278, CHEBI:182246, AKOS040735757, NCGC00380492-01, Ethanone, 1-(4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)- |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[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 | -2.6 |
| Molecular Formula | C19H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQOKGDRMWQLQNR-BMVMOQKNSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.906 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.614 |
| Compound Name | Bungeiside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6036172000000011 |
| Inchi | InChI=1S/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 |
| Smiles | CC(=O)C1=CC=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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all