Feigrisolide C
PubChem CID: 10668706
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Feigrisolide C, (1S,2S,5S,8R,9R,12S,14R)-8-Hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione, (1S,2S,5S,8R,9R,12S,14R)-8-hydroxy-5-((2R)-2-hydroxybutyl)-2,9,12-trimethyl-4,11,17-trioxabicyclo(12.2.1)heptadecane-3,10-dione, (2R)-2-((2R,5S)-5-((2S)-2-((2S)-2-((2S,5R)-5-((2R)-2-hydroxybutyl)oxolan-2-yl)propanoyl)oxypropyl)oxolan-2-yl)propanoic acid, (2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid, CHEBI:204829 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,8R,9R,12S,14R)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQBGZNNKSCTNKH-JWFKEXIPSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.507 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.656 |
| Compound Name | Feigrisolide C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9206744000000007 |
| Inchi | InChI=1S/C21H36O7/c1-5-15(22)11-17-6-8-18(23)13(3)20(24)26-12(2)10-16-7-9-19(27-16)14(4)21(25)28-17/h12-19,22-23H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,18+,19-/m0/s1 |
| Smiles | CC[C@H](C[C@@H]1CC[C@H]([C@H](C(=O)O[C@H](C[C@H]2CC[C@H](O2)[C@@H](C(=O)O1)C)C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients