(-)-beta-Thujone
PubChem CID: 6553876
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| Compound Synonyms | (-)-beta-thujone, (-)-Isothujone, Isothujone, (-)-, 33766-30-2, 0871SY94RA, trans-thujone, UNII-0871SY94RA, (1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, (-)-.BETA.-THUJONE, CHEBI:50046, DTXSID50424914, Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1R,4R,5S)-, (1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (1R,4R,5S)-thujan-3-one, (1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, (1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, (1R,4R,5S)-1-Isopropyl-4-methylbicyclo(3.1.0)hexan-3-one, (1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one, (1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-one, L-Isothujone, (1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one (1R,4R,5S)-thujan-3-one, (-)-cis-Thujone, (-)-3-Thujone, (1R,4R,5S)-thujan-3-one, DTXCID80375748, LMPR0102120040, Q27121870 |
|---|---|
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,5S)-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-KHQFGBGNSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.289 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.79 |
| Synonyms | (-)-beta-Thujone, (-)-cis-Thujone, (-)-Isothujone, (1R,4R,5S)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, L-Isothujone, (-)-b-Thujone, (-)-Β-thujone |
| Compound Name | (-)-beta-Thujone |
| 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/t7-,8+,10-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@]2(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 Astilbe Odontophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Barbarea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cryptocarya Triplinervis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hydnocarpus Venenata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senegalia Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Uvaria Chamae (Plant) Rel Props:Source_db:cmaup_ingredients