(2R,3S,4R,5R,6S)-2-[4-[(2R,3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162979787
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[4-[(2R,3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C27H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZZFPPFAVZPABT-XJPCFIILSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.897 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.974 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[4-[(2R,3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.192744907692309 |
| Inchi | InChI=1S/C27H36O12/c1-34-18-7-13(4-5-17(18)30)6-15-12-37-25(16(15)10-28)14-8-19(35-2)26(20(9-14)36-3)39-27-24(33)23(32)22(31)21(11-29)38-27/h4-5,7-9,15-16,21-25,27-33H,6,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25+,27-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]([C@@H](CO3)CC4=CC(=C(C=C4)O)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Gale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients