3-ethyl-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 25243427
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-ethyl-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C17H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXVQMLKMHPWDOH-ZQOQDGPXSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.627 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.522 |
| Compound Name | 3-ethyl-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8923109846153854 |
| Inchi | InChI=1S/C17H20O9/c1-2-7-6-24-10-4-8(3-9(19)12(10)13(7)20)25-17-16(23)15(22)14(21)11(5-18)26-17/h3-4,6,11,14-19,21-23H,2,5H2,1H3/t11-,14-,15+,16-,17-/m1/s1 |
| Smiles | CCC1=COC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients