Stagonolide C
PubChem CID: 24770096
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| Compound Synonyms | STAGONOLIDE C, (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one, CHEMBL256552, SCHEMBL16940573, CHEBI:212800, 1004760-96-6 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C10H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKWZZACTRIWLJJ-BKTAMIDGSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Stagonolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 200.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1633507999999997 |
| Inchi | InChI=1S/C10H16O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-3,7-9,11-12H,4-6H2,1H3/b3-2+/t7-,8-,9-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](/C=C/[C@H](CCC(=O)O1)O)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