Stagonolide E
PubChem CID: 24770098
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| Compound Synonyms | STAGONOLIDE E, (2R,5R,6E,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one, Stagonolide-E, CHEMBL402372, SCHEMBL15508086, CHEBI:206995, SEURXENDYJJSDO-DKWSLFAKSA-N, 1004760-98-8 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,5R,6E,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEURXENDYJJSDO-DKWSLFAKSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Stagonolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9210577999999998 |
| Inchi | InChI=1S/C10H14O3/c1-8-6-7-9(11)4-2-3-5-10(12)13-8/h2-5,8-9,11H,6-7H2,1H3/b4-2+,5-3-/t8-,9+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](/C=C/C=C\C(=O)O1)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients