Epoxymethoxygaertneroside
PubChem CID: 44559443
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| Compound Synonyms | Epoxymethoxygaertneroside, CHEMBL444385, 497178-51-5 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | YCKDJQYUDRMPHQ-PNGQZEAVSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Epoxymethoxygaertneroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,2S,4S,5R,6S,7R)-4'-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.272150685714288 |
| Inchi | InChI=1S/C27H30O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-22,25-26,28-33H,7H2,1-2H3/t14-,15-,16-,17?,18-,19+,20-,21+,22+,25-,26+,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(C2=C[C@]3([C@@H]4[C@H]([C@H]5[C@@H]3O5)C(=CO[C@@H]4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)OC2=O)O)O |
| Xlogp | -1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H30O15 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients