4-Thujanol (cis-Sabinene hydrate)
PubChem CID: 11228920
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| Compound Synonyms | 4-Thujanol (cis-Sabinene hydrate), (+)-trans-Sabinene hydrate, CHEBI:211673, (1S,2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol, (1alpha,2alpha,5alpha)-2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hexan-2-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | (+)-trans-sabinene hydrate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-trans-sabinene hydrate is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-trans-sabinene hydrate can be found in a number of food items such as nutmeg, pot marjoram, common oregano, and mentha (mint), which makes (+)-trans-sabinene hydrate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXSDPILWMGFJMM-KXUCPTDWSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.467 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.325 |
| Synonyms | (E)-Sabinene hydrate, Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-, (1S,2S,5R)-, Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-, [1S-(1a,2a,5a)]-, Sabinene hydrate trans, trans-Sabinene hydrate |
| Compound Name | 4-Thujanol (cis-Sabinene hydrate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0659686 |
| Inchi | InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 |
| Smiles | CC(C)[C@]12CC[C@]([C@H]1C2)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 29. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 30. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 31. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 33. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all - 34. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 35. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 36. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 42. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 43. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 44. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients - 45. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients - 46. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients - 47. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 48. Outgoing r'ship
FOUND_INto/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 49. Outgoing r'ship
FOUND_INto/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients - 50. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 51. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients