[(1R,3S,5S,8S,12E,15S)-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl] acetate
PubChem CID: 162885815
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3S,5S,8S,12E,15S)-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZLQBGSKQMKJPQ-VQLWEPJQSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.333 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.207 |
| Compound Name | [(1R,3S,5S,8S,12E,15S)-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.007957400000001 |
| Inchi | InChI=1S/C22H30O5/c1-13-7-6-8-14(2)18(25-16(4)23)9-10-22(5)20(27-22)12-17-15(3)21(24)26-19(17)11-13/h7,17-20H,2-3,6,8-12H2,1,4-5H3/b13-7+/t17-,18+,19+,20+,22+/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@H](CC[C@]2([C@@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Nivulia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Humboldtia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients