1-[2,4-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 14427352
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2,4-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C16H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTILFWGKUNLJMX-YMILTQATSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.407 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.294 |
| Compound Name | 1-[2,4-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3015266000000003 |
| Inchi | InChI=1S/C16H22O9/c1-7(18)12-9(23-3)4-8(22-2)5-10(12)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/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)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients