Epoxy (1,11)humulene
PubChem CID: 5363694
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| Compound Synonyms | EPOXY (1,11)HUMULENE, .alpha.-Humulene epoxide II, 1,2-Humulene epoxide, Spectrum5_000065, BSPBio_003049, QTGAEXCCAPTGLB-PIHCAMFYSA-N, CCG-38814 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | 1,2-humulene epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-humulene epoxide can be found in lemon balm, which makes 1,2-humulene epoxide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene |
| Prediction Hob | 1.0 |
| Class | Epoxides |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTGAEXCCAPTGLB-PIHCAMFYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.39 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.356 |
| Compound Name | Epoxy (1,11)humulene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.6317071999999992 |
| Inchi | InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+ |
| Smiles | C/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Epoxides |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all