alpha-Bisabolol, (-)-epi-
PubChem CID: 1616126
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| Compound Synonyms | (-)-epi-alpha-Bisabolol, (-)-Anymol, 78148-59-1, UNII-37VB7WIC8L, 37VB7WIC8L, (-)-8-epi-alpha-Bisabolol, alpha-Bisabolol, (-)-epi-, Anymol, (-)-(1'S,2R)-alpha-Bisabolol, (-)-(4S,8R)-epi-alpha-Bisabolol, epi-alpha-Bisabolol, (-)-(4S,8R)-, CHEMBL477832, (2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol, (+)-anymol, 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1S)-, (R)-6-Methyl-2-((S)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol, epi-.alpha.-Bisabolol, 6-epi-.alpha.-Bisabolol, (-)-epi-alpha-Bisabolol [MI], 3-Cyclohexene-1-methanol, a,4-dimethyl-a-(4-methyl-3-penten-1-yl)-, (aR,1S)-, 3-Cyclohexene-1-methanol, a,4-dimethyl-a-(4-methyl-3-pentenyl)-, (aR,1S)- (9CI), 3-Cyclohexene-1-methanol, a,4-dimethyl-a-(4-methyl-3-pentenyl)-, [R-(R*,S*)]-, (aR,1S)-a,4-Dimet, epi-alpha-Bisabolol, SCHEMBL12414344, RGZSQWQPBWRIAQ-HUUCEWRRSA-N, DTXSID301140604, (-)-EPI-.ALPHA.-BISABOLOL, BDBM50608337, (-)-8-EPI-.ALPHA.-BISABOLOL, .ALPHA.-BISABOLOL, (-)-EPI-, (-)-EPI-.ALPHA.-BISABOLOL [MI], (-)-(1'S,2R)-.ALPHA.-BISABOLOL, (-)-(4S,8R)-EPI-.ALPHA.-BISABOLOL, EPI-.ALPHA.-BISABOLOL, (-)-(4S,8R)-, Q27256708, rel-(I+/-R,1S)-I+/-,4-Dimethyl-I+/--(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanol, 3-CYCLOHEXENE-1-METHANOL, .ALPHA.,4-DIMETHYL-.ALPHA.-(4-METHYL-3-PENTEN-1-YL)-, (.ALPHA.R,1S)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Anymol, also known as (+)-anymol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Anymol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Anymol can be found in rosemary, which makes anymol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGZSQWQPBWRIAQ-HUUCEWRRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.811 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.249 |
| Synonyms | (-)-(1'S,2R)-alpha-Bisabolol, (-)-(4S,8R)-epi-alpha-Bisabolol, (-)-8-epi-alpha-Bisabolol, (-)-Anymol, (-)-epi-alpha-Bisabolol, 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1S)-, 7-Epi-a-Bisabolol, Anymol |
| Compound Name | alpha-Bisabolol, (-)-epi- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3424063999999998 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)[C@@](C)(CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ligularia Stenocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients