2-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
PubChem CID: 6326015
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C24H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLMCZIBSELEBMK-WUKARDAISA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.575 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.243 |
| Compound Name | 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.68637117894737 |
| Inchi | InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24?/m1/s1 |
| Smiles | C1C([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients