Feigrisolide D
PubChem CID: 10693132
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| Compound Synonyms | Feigrisolide D, (1S,2S,5S,8R,9R,12S,14R)-12-Ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione, (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-((2R)-2-hydroxybutyl)-2,9-dimethyl-4,11,17-trioxabicyclo(12.2.1)heptadecane-3,10-dione, CHEBI:223751, 313949-19-8 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,8R,9R,12S,14R)-12-ethyl-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCVDIZRTXONOQH-PVVXXXPESA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.992 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.128 |
| Compound Name | Feigrisolide D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.275541800000001 |
| Inchi | InChI=1S/C22H38O7/c1-5-15(23)11-17-7-9-19(24)13(3)21(25)28-16(6-2)12-18-8-10-20(27-18)14(4)22(26)29-17/h13-20,23-24H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+/m1/s1 |
| Smiles | CC[C@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@@H](CC[C@H]([C@H](C(=O)O1)C)O)C[C@@H](CC)O)C |
| 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 Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients