1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone
PubChem CID: 163193228
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C20H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBYFQHZHHJRFTJ-JFRFVCMESA-N |
| Fcsp3 | 0.65 |
| Logs | -0.999 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.694 |
| Compound Name | 1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9740542352941184 |
| Inchi | InChI=1S/C20H28O14/c1-6(23)12-8(24)2-7(31-19-17(29)15(27)13(25)10(4-21)33-19)3-9(12)32-20-18(30)16(28)14(26)11(5-22)34-20/h2-3,10-11,13-22,24-30H,4-5H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients