Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1S,4E,9R)-
PubChem CID: 26318
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| Compound Synonyms | 87-44-5, 4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene, Caryophyllene, Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1S,4E,9R)-, 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene, (-)-(E)-Caryophyllene, (-)-beta-caryophyllene, (-)-trans-Caryophyllene, (?)-, A-caryophyllene, DTXSID70859143, Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-, AKOS030228124, SY060846, DB-057003, DB-061346, NS00085736 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPNUFJAVOOONJE-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Synonyms | Caryophyllene, (R-(r*,4Z,9S*))-isomer, Caryophyllene, (S-(r*,4Z,9S*))-isomer, Caryophyllene, (S-(r*,4E,9S*))-isomer, beta-Caryophyllene, Isocaryophyllene, Caryophyllene, (r*,4Z,9S*)-(+-)-isomer, (e)-beta-Caryophyllene, Caryophyllene, (R-(r*,4E,9S))-isomer, trans-Caryophyllene, Caryophyllene |
| Compound Name | Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1S,4E,9R)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.8664133999999994 |
| Inchi | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3 |
| Smiles | CC1=CCCC(=C)C2CC(C2CC1)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all