1,4-Cineole
PubChem CID: 10106
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,4-Cineole, 470-67-7, Isocineole, 1,4-Cineol, 1,4-EPOXY-P-MENTHANE, 1,4-Cineole (natural), p-Menthane, 1,4-epoxy-, FEMA No. 3658, Isocineple, 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane, HSDB 5425, p-Menthane, 1,4-epoxy, EINECS 207-428-9, UNII-B55JTU839B, BRN 0104974, 1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane, 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane, CHEBI:80788, 7-Oxabicyclo(2.2.1)heptane, 1-methyl-4-(1-methylethyl)-, 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-, 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane, 1,4-CINEOLE [FHFI], B55JTU839B, 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-, DTXSID3047396, 1-METHYL-4-(1-METHYLETHYL)-7-OXABICYCLO[2.2.1]HEPTANE, 5-17-01-00273 (Beilstein Handbook Reference), (+/-)-1,4-CINEOLE, 1,4-EPOXY-P-MENTHANE [HSDB], 1-isopropyl-4-methylbicyclo[2.2.1]heptane, 4-isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptane, (1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI, 1-Isopropyl-4-methylbicyclo(2.2.1)heptane, 1-methyl-4-propan-2-yl-7-oxabicyclo(2.2.1)heptane, 1-methyl-4-(propan-2-yl)-7-oxabicyclo(2.2.1)heptane, pCineole, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane, 9ci, (1S,4S)-1-Methyl-4-(propan-2-yl)-7-oxabicyclo(2.2.1)heptane, 1,4Cineole, 1,4Cineol, MFCD00209502, pMenthane, 1,4epoxy, 1,4Cineole (natural), 1,4-Cineole (Standard), SCHEMBL231925, 1,4-Cineole, >=85%, CHEMBL2288022, SCHEMBL13180469, SCHEMBL15450554, SCHEMBL18993155, HY-N7117R, 1,4-Cineole, analytical standard, RFFOTVCVTJUTAD-AOOOYVTPSA-N, 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI), DTXCID201473981, 1,4-Cineole, >=95%, FG, HY-N7117, s5419, CCG-266250, AS-81210, DA-49175, 1ST159200, 1Isopropyl4methyl7oxabicyclo(2.2.1)heptane, C3652, CS-0066997, NS00012694, 7Oxabicyclo(2.2.1)heptane, 1isopropyl4methyl, C16909, F82275, 1Methyl4(1methylethyl)7oxabicyclo(2.2.1)heptane, 7Oxabicyclo(2.2.1)heptane, 1methyl4(1methylethyl), 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane #, 7Oxabicyclo(2.2.1)heptane, 1isopropyl4methyl (6CI), Q12470088, (1S,4S)-1-ISOPROPYL-4-METHYL-7-OXABICYCLO[2.2.1]HEPTANE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1C2 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCCO5)CC6))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Piper cubeba (cubeb pepper). 1,4-Cineole is found in many foods, some of which are star anise, roselle, herbs and spices, and lime. |
| Scaffold Graph Node Level | C1CC2CCC1O2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q75NA5 |
| Iupac Name | 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CCC1O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFFOTVCVTJUTAD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.116 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.956 |
| Synonyms | 1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane, 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane, 1-Isopropyl-4-methylbicyclo[2.2.1]heptane, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI, 1,4-Cineol, 1,4-Cineole, 1,4-Epoxy-P-menthane, 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-, 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI), 7-Oxabicyclo(2.2.1)heptane, 1-methyl-4-(1-methylethyl)-, 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-, Isocineole, Isocineple, P-cineole, p-Menthane, 1,4-epoxy, p-Menthane, 1,4-epoxy-, 1,4-Epoxy-p-menthane, 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9ci, 7-oxabicyclo(2.2.1)Heptane, 1-isopropyl-4-methyl- (6ci), P-Cineole, P-Menthane, 1,4-epoxy, 1,4-cineol, 1,4-cineole, 1,4-cineole (in a mixture with a p-menthene isomer, mw_ 138), 1-4-cineol, 1-4-cineole, 1.4-cineole, 1_4-cineol, 1_4-cineole |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | 1,4-Cineole |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6014686000000005 |
| Inchi | InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 |
| Smiles | CC(C)C12CCC(O1)(CC2)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644040 - 2. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698218 - 3. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1649200 - 6. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bupleurum Longicaule (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699268 - 8. Outgoing r'ship
FOUND_INto/from Callistemon Polandii (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chamaecyparis Lawsoniana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712032 - 12. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cinchona Ledgeriana (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699349 - 15. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477 - 18. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643600 - 19. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 20. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Elsholtzia Fruticosa (Plant) Rel Props:Reference:ISBN:9788185042138 - 22. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700266 - 26. Outgoing r'ship
FOUND_INto/from Garcinia Atroviridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3118 - 27. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187 - 28. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all - 31. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698003 - 32. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:fooddb_chem_all - 33. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 34. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643633 - 35. Outgoing r'ship
FOUND_INto/from Luvunga Scandens (Plant) Rel Props:Reference:ISBN:9788172360818 - 36. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609 - 40. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 41. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 43. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406 - 44. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 45. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<434::aid-ffj935>3.0.co;2-0 - 46. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 47. Outgoing r'ship
FOUND_INto/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698842 - 48. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699808 - 49. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 50. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818 - 51. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699240