Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)-
PubChem CID: 11746218
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Caryolan-1-ol, EINECS 260-364-3, 472-97-9, 9Y50O7OH2E, 56747-96-7, Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)-, 2192AHI681, 58404-89-0, Tricyclo(6.3.1.0(sup 2,5))dodecan-1-ol, 4,4,8-trimethyl-, (1R-(1-alpha,2-alpha,5-beta,8beta))-, beta-Caryolanol, Tricyclo(6.3.1.0(sup 2,5))dodecan-1-ol, 4,4,8-trimethyl-, stereoisomer, .beta.-Caryophyllene alcohol, Caryophyllene alcohol, beta-, UNII-9Y50O7OH2E, EINECS 207-458-2, CARYOLANOL-1, .BETA.-CARYOLANOL, CHEMBL3120650, FEMA NO. 4410, SCHEMBL15262040, UNII-2192AHI681, Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, FUQAYSQLAOJBBC-PAPYEOQZSA-N, DTXSID501033247, 4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-ol, stereoisomer, CARYOPHYLLENE ALCOHOL [FHFI], EINECS 261-237-5, Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, stereoisomer, beta-Caryophyllene alcohol, (+/-)-, 4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-ol, (1R-(1alpha,2alpha,5beta,8beta))-, AI3-26373, .BETA.-CARYOPHYLLENE ALCOHOL, (+/-)-, Tricyclo(6.3.1.0(2,5))dodecan-1-ol, 4,4,8-trimethyl-, stereoisomer, (1alpha,2alpha,5beta,8beta)-4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-ol, TRICYCLO(6.3.1.02,5)DODECAN-1-OL, 4,4,8-TRIMETHYL-, (1R,2S,5R,8S)-REL-, TRICYCLO(6.3.1.02,5)DODECAN-1-OL, 4,4,8-TRIMETHYL-, (1.ALPHA.,2.ALPHA.,5.BETA.,8.BETA.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC3C(C1)C2 |
| Np Classifier Class | Caryolane sesquiterpenoids, Caryophyllane sesquiterpenoids |
| Deep Smiles | C[C@@]CCC[C@]C6)O)[C@@H][C@@H]CC9))CC4)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CC2CCC3CCC3C(C1)C2 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC3C(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUQAYSQLAOJBBC-PAPYEOQZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Synonyms | beta-Caryophyllene alcohol, Caryolan-1-ol, 4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-ol, b-caryophyllene alcohol (=β-caryolanol), beta caryophyllene, beta-caryophyllene alcohol, caryophyllene alcohol, beta-, caryophyllenol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8395063999999994 |
| Inchi | InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@](C1)([C@H]3CC([C@@H]3CC2)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644015 - 2. Outgoing r'ship
FOUND_INto/from Acmella Radicans (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1524 - 3. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643537 - 6. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Roxburghiana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<40::aid-ffj688>3.0.co;2-z - 8. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788171360536 - 9. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:ISBN:9788171360536 - 12. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788171360536 - 13. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 15. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9788171360536 - 16. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:ISBN:9788171360536 - 17. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 18. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 19. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:ISBN:9788171360536 - 20. Outgoing r'ship
FOUND_INto/from Kingiodendron Pinnatum (Plant) Rel Props:Reference:ISBN:9788185042053 - 21. Outgoing r'ship
FOUND_INto/from Leonotis Nepetifolia (Plant) Rel Props:Reference:ISBN:9788171360536 - 22. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776 - 23. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643495 - 24. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536 - 25. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700867 - 26. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:ISBN:9788171360536 - 27. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699300 - 28. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Reference:ISBN:9788171360536 - 29. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1030456 - 30. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1030456 - 31. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17260284