Excelside A
PubChem CID: 46881041
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| Compound Synonyms | EXCELSIDE A, methyl (4S,5E)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate, Methyl (2S,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid, Methyl (2S,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid, methyl (4S,5E)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylate, CHEMBL1086876, CHEBI:197410, (2S,4S,3E)-Methyl-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate, 1149762-75-3 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (4S,5E)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C24H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIYJRYWOZVDCRC-GLYOJDOWSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.031 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.852 |
| Compound Name | Excelside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.2941232000000009 |
| Inchi | InChI=1S/C24H36O16/c1-4-9-10(5-14(26)34-2)11(21(33)35-3)7-36-22(9)40-24-20(32)18(30)16(28)13(39-24)8-37-23-19(31)17(29)15(27)12(6-25)38-23/h4,7,10,12-13,15-20,22-25,27-32H,5-6,8H2,1-3H3/b9-4+/t10-,12+,13+,15+,16+,17-,18-,19+,20+,22?,23+,24-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C(=O)OC)CC(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Source_db:npass_chem_all