3-ethyl-4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione
PubChem CID: 100933901
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| Compound Synonyms | AKOS040763166, 182228-46-2, 2-Ethyl-3-methylmaleimide N-??-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-ethyl-4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C13H19NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPUNBNMYMPOIEC-OAZVDXGHSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -0.779 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.41 |
| Compound Name | 3-ethyl-4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.116 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 301.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5839289999999999 |
| Inchi | InChI=1S/C13H19NO7/c1-3-6-5(2)11(19)14(12(6)20)13-10(18)9(17)8(16)7(4-15)21-13/h7-10,13,15-18H,3-4H2,1-2H3/t7-,8-,9+,10-,13-/m1/s1 |
| Smiles | CCC1=C(C(=O)N(C1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients