Sesquicineole
PubChem CID: 341779
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| Compound Synonyms | Sesquicineole, Sesquicineol, 1,3-Dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane, BISABOL-10-ENE,3,7-OXIDE, NSC375093, 3,7-Epoxy-10-bisabolene, 3,7-Oxido-10-bisabolene, 90131-02-5, BISABOL-10-ENE,7-OXIDE, BAQRIYKLDIPFQB-JNNQLUTISA-N, BAQRIYKLDIPFQB-UHFFFAOYSA-N, DTXSID301317574, NSC-375093, Q67880089 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1CC2 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC)OCC)CCC6CC6)))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Description | Constituent of Boronia megastigma (brown boronia) |
| Scaffold Graph Node Level | C1CC2CCC1CO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octane |
| Prediction Hob | 1.0 |
| Class | Oxanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC1CO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAQRIYKLDIPFQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.461 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.88 |
| Synonyms | 3,7-Epoxy-10-bisabolene, 3,7-Oxido-10-bisabolene, BISABOL-10-ENE,3,7-OXIDE, Sesquicineole, 3,7-oxido-10-Bisabolene, BISABOL-10-ene,3,7-oxide, sesquicineole |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Sesquicineole |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9754064000000002 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3 |
| Smiles | CC(=CCCC1(C2CCC(O1)(CC2)C)C)C |
| Nring | 3.0 |
| 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 Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699871 - 3. Outgoing r'ship
FOUND_INto/from Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215 - 4. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700133 - 5. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596