Botryolide E
PubChem CID: 53324482
Connections displayed (default: 10).
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| Compound Synonyms | Botryolide E, Botryolide-E, (2R,4S)-4-Hydroxy-4-((2S)-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetic acid, (2R,4S)-4-Hydroxy-4-[(2S)-5-oxo-2,5-dihydrofuran-2-yl]butan-2-yl acetic acid, CHEMBL1668900, CHEBI:225051, [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-uran-2-yl]butan-2-yl] acetate, 1005344-38-6 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C10H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITCOWOVATIICJS-YEPSODPASA-N |
| Fcsp3 | 0.6 |
| Logs | -0.664 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.976 |
| Compound Name | Botryolide E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 214.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 214.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0397453999999997 |
| Inchi | InChI=1S/C10H14O5/c1-6(14-7(2)11)5-8(12)9-3-4-10(13)15-9/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C=CC(=O)O1)O)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Canadensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dicentra Eximia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dicentra Formosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hevea Brasiliensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Licaria Brasiliensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Orthosiphon Pallidus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Salacia Cordata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Salacia Elliptica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Salacia Fruticosa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Salacia Macrosperma (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Salacia Madagascariensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Salacia Oblonga (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Salacia Reticulata (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Senecio Brasiliensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Xylopia Brasiliensis (Plant) Rel Props:Reference: