Casimiroedin
PubChem CID: 5382459
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| Compound Synonyms | Casimiroedin, Cassimiroedine, 5853-02-1, NSC-140860, (E)-N-methyl-3-phenyl-N-[2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide, Cinnamamide, N-[2-(1-beta-D-glucopyranosylimidazol-4-yl)ethyl]-N-methyl-, Cinnamamide, N-[2-(1-.beta.-D-glucopyranosylimidazol-4-yl)ethyl]-N-methyl-, NSC140860 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-methyl-3-phenyl-N-[2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H27N3O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSFQQZOIHVWGMN-BQYQJAHWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.514 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.93 |
| Compound Name | Casimiroedin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 417.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.19 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9573977333333334 |
| Inchi | InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+ |
| Smiles | CN(CCC1=CN(C=N1)C2C(C(C(C(O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients