Gnemonoside E
PubChem CID: 11018178
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| Compound Synonyms | Gnemonoside E, (2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(4-((E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)ethenyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C40H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYDYBBVQQUAKSD-DLSZBKKWSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.852 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.454 |
| Compound Name | Gnemonoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 778.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4531548571428585 |
| Inchi | InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-7-2-18(3-8-25)1-4-20-11-24(45)15-27-30(20)31(21-12-22(43)14-23(44)13-21)38(54-27)19-5-9-26(10-6-19)53-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Gnemonoides (Plant) Rel Props:Source_db:cmaup_ingredients