Chrysanthone
PubChem CID: 11027
Connections displayed (default: 10).
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| Compound Synonyms | 3-Thujanone, 1125-12-8, Tanacetone, THUJONE, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, Chrysanthone, (-)-Thujone tech., THUJAN-3-ONE, 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, d-Isothujone, Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, 1-Isopropyl-4-methylbicyclo(3.1.0)hexan-3-one, trans-thujone, Thujone trans, 3-Thujone, Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (E)-Thujone, (+-)-Isothujone, EINECS 214-405-7, cis-Thujone (CAS), NSC 407281, (+)-.beta.-Thujone, MLS002693597, CHEBI:50040, DTXSID20859476, Absinthone, Salvone, 3-Sabinanone, (+-)-Thujone, SCHEMBL122448, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one-, (1S,4S,5R)-, Thujone (a- and b- mixture), UNII-3110787XAY, Thujone (, A- and, A- mixture), Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,5.alpha.)]-, NSC407281, STL453494, AKOS006230505, 3110787XAY, NSC-407281, SMR001559544, DB-071894, NS00125787, D92431, Q27121853, 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, 9CI |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Thujone is a ketone and a monoterpene that occurs naturally in two diastereomeric forms: (-)-alpha-thujone and (+)-beta-thujone. It has a menthol odor. In addition to (-)-alpha-thujone and (+)-beta-thujone, there are their enantiomeric forms, (+)-alpha-thujone and (-)-beta-thujone. 3-Thujanone is found in common sage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | USMNOWBWPHYOEA-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.559 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.982 |
| Synonyms | (+-)-Isothujone, (+-)-Thujone, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, 3-Sabinanone, 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, 9CI, Absinthone, Chrysanthone, Salvone, Tanacetone, 4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, (+)-Thujone, (-)-Thujone, 3-Isothujone, alpha, beta-Thujone, alpha-Thujone, beta-Thujone, beta-Thujone, (1S-(1alpha,4alpha,5alpha))-isomer, beta-Thujone, (1alpha,4alpha,5alpha)-isomer, beta-Thujone, 1S-(1alpha,4beta,5alpha)-isomer, cis-Thujone, Thujone, 3-Thujanone, 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, 9ci |
| Compound Name | Chrysanthone |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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 |
| Smiles | CC1C2CC2(CC1=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all