(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10578229
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| Compound Synonyms | CHEMBL466368 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C23H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGQISLLSNXMLSM-KGVBHMMXSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -1.309 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.595 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.656368200000001 |
| Inchi | InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)20(11)36-23-19(31)17(29)21(14(9-26)35-23)37-22-18(30)16(28)15(27)13(8-25)34-22/h3-4,6-7,13-19,21-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16+,17-,18-,19-,21-,22+,23+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC)/C=C/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all