(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxy-3-methoxyphenoxy)-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID: 163029770
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxy-3-methoxyphenoxy)-2-(hydroxymethyl)oxane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C18H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGQMRTLJEMEERX-GGHVOWDZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.611 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.763 |
| Compound Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxy-3-methoxyphenoxy)-2-(hydroxymethyl)oxane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.053742800000001 |
| Inchi | InChI=1S/C18H26O12/c1-26-10-4-8(2-3-9(10)21)28-16-14(13(23)12(22)11(5-19)29-16)30-17-15(24)18(25,6-20)7-27-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16+,17+,18-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients