Diospongin B
PubChem CID: 11964087
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| Compound Synonyms | Diospongin B, 2-(4-Hydroxy-6-phenyltetrahydropyran-2-yl)-1-phenylethanone, 2-[(2S,4S,6S)-4-Hydroxy-6-phenyloxan-2-yl]-1-phenylethanone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2S,4S,6S)-4-hydroxy-6-phenyloxan-2-yl]-1-phenylethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQTSVUPKAYCDEB-LNLFQRSKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.189 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.119 |
| Compound Name | Diospongin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6189055636363636 |
| Inchi | InChI=1S/C19H20O3/c20-16-11-17(13-18(21)14-7-3-1-4-8-14)22-19(12-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-/m0/s1 |
| Smiles | C1[C@@H](C[C@H](O[C@@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients