Stagonolide F
PubChem CID: 24770099
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| Compound Synonyms | STAGONOLIDE F, (2R,4E,6S)-6-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one, CHEMBL256130, SCHEMBL16940586, CHEBI:223310, 1004760-99-9 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4E,6S)-6-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKDMNNPYTXNZQZ-YQRQKROXSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Stagonolide F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7634569999999998 |
| Inchi | InChI=1S/C10H16O3/c1-8-4-2-5-9(11)6-3-7-10(12)13-8/h2,5,8-9,11H,3-4,6-7H2,1H3/b5-2+/t8-,9-/m1/s1 |
| Smiles | C[C@@H]1C/C=C/[C@H](CCCC(=O)O1)O |
| Defined Bond Stereocenter Count | 1.0 |
- 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