Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol
PubChem CID: 90806
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| Compound Synonyms | alpha-Bisabolol oxide A, Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol, 58437-68-6, 2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol, (-)-alpha-Bisabolol oxide A, EINECS 261-249-0, alpha-Bisabolol oxide, SCHEMBL14879741, DTXSID90945219, CHEBI:197106, DB-309406, NS00050928 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))CC)CCCCO6)C)C))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Description | Constituent of Matricaria chamomilla (German chamomile). alpha-Bisabolol oxide A is found in many foods, some of which are herbs and spices, fats and oils, tea, and german camomile. |
| Scaffold Graph Node Level | C1CCC(C2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol |
| Prediction Hob | 1.0 |
| Class | Oxanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCC(C2CCCCO2)CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJHRAVIQWFQMKF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.917 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.984 |
| Synonyms | (-)-alpha-Bisabolol oxide A, &alpha, -bisabolol oxide, &alpha, -bisabolol oxide a, alpha-Bisabolol oxide, alpha-Bisabolol oxide A, Bisabolol oxide A, Bisabolol oxide I, Bisaboloxide A, a-Bisabolol oxide a, Α-bisabolol oxide a, (-)-alpha-Bisabolol oxide a, Bisabolol oxide a, Bisaboloxide a, alpha bisabolol oxide a, alpha-bisabolol oxide a, bisabolol oxide 1, α-bisabolol oxide a |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC |
| Compound Name | Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.8269002 |
| Inchi | InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3 |
| Smiles | CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxanes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anaphalis Triplinervis (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-019-02800-w - 2. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Coronarium (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Griffithii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Chrysanthemum Lavandulifolium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Chrysanthemum Leptophyllum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Chrysanthemum Pyrethroides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Chrysanthemum Sinense (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Chrysanthemum Tibeticum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Chrysanthemum Uliginosum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Chrysanthemum X (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643499 - 18. Outgoing r'ship
FOUND_INto/from Jasminum Chrysanthemum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 21. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637 - 22. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 23. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914