alpha-Thujone
PubChem CID: 12304613
Connections displayed (default: 10).
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| Compound Synonyms | .alpha.-Thujone, (1S,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, (-)-Thujone, THUJONE, 3-Thujanone, (-)-, NSC-93742, L-3-thujone, (-)-thujan-3-one, .beta.-Thujone, (-)-, 3-Thujanone,4R,5R)-(-)-, NSC93742, WLN: L35 EVTJ AY1&1 D1, Bicyclo[3.1.0]hexan-3-one, [1S-(1.alpha.,4.alpha.,5.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | USMNOWBWPHYOEA-WEDXCCLWSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.901 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.642 |
| Compound Name | alpha-Thujone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1479694 |
| Inchi | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@]2(CC1=O)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients