Eduesmine
PubChem CID: 45482329
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| Compound Synonyms | Eduesmine, 4-((2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl)-2-methoxyphenol, 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol, CHEMBL577783 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYDZRKZVFLLTLO-UYVJDWJCSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.664 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.917 |
| Compound Name | Eduesmine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9192998888888897 |
| Inchi | InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19-,20-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@@H]([C@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)CO)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all