1-[2,4,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 5320664
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2,4,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C14H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUWXQUMKYTWEHJ-UURCPNQXSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.47 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.261 |
| Compound Name | 1-[2,4,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 346.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2338855999999998 |
| Inchi | InChI=1S/C14H18O10/c1-4(16)8-5(17)2-6(18)13(10(8)20)24-14-12(22)11(21)9(19)7(3-15)23-14/h2,7,9,11-12,14-15,17-22H,3H2,1H3/t7-,9-,11+,12-,14+/m1/s1 |
| Smiles | CC(=O)C1=C(C(=C(C=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients