Aspergilactone A
PubChem CID: 146682548
Connections displayed (default: 10).
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| Compound Synonyms | Aspergilactone A, CHEMBL4459772, (5Z)-5-((2S,3R)-2,3-dihydroxybutylidene)-3-propylfuran-2-one, (5Z)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one, CHEBI:228122, BDBM50523730, (5Z)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propyluran-2-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5Z)-5-[(2S,3R)-2,3-dihydroxybutylidene]-3-propylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C11H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBKACRCUIDSXLA-WGZKGSKHSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.89 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.869 |
| Compound Name | Aspergilactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 212.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4967189999999995 |
| Inchi | InChI=1S/C11H16O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h5-7,10,12-13H,3-4H2,1-2H3/b9-6-/t7-,10+/m1/s1 |
| Smiles | CCCC1=C/C(=C/[C@@H]([C@@H](C)O)O)/OC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients