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Isoartemisia ketone

PubChem CID: 68346

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Compound Synonyms Artemisia ketone, 3,3,6-Trimethylhepta-1,5-dien-4-one, 546-49-6, Isoartemisia ketone, Artemesia ketone, 3,3,6-Trimethyl-1,5-heptadien-4-one, 1,5-Heptadien-4-one, 3,3,6-trimethyl-, 0JA03K53PD, EINECS 208-903-3, 2,5,5-Trimethyl-2,6-heptadien-4-one, 3,3,6-trimethyl-hepta-1,5-dien-4-one, DTXSID60203030, UNII-0JA03K53PD, Artemesia, Artemisia keton, artemisyl ketone, Isoartemisiaketon, SCHEMBL3159032, DTXCID60125521, AKOS040768870, 3,3,6-Trimethyl-1,5-heptadien-4-one #, Hepta-1,5-dien-4-one, 3,3,6-trimethyl, NS00022353, Q27236857, 208-903-3
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Irregular monoterpenoids
Deep Smiles C=CCC=O)C=CC)C))))C)C
Heavy Atom Count 11.0
Classyfire Class Organooxygen compounds
Description Artemisia ketone is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Artemisia ketone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Artemisia ketone is a berry, green, and herbal tasting compound found in sunflower and tarragon, which makes artemisia ketone a potential biomarker for the consumption of these food products.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 193.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,3,6-trimethylhepta-1,5-dien-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C10H16O
Prediction Swissadme 0.0
Inchi Key OTYVBQZXUNBRTK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Rotatable Bond Count 3.0
Synonyms Artemisia ketone, artemisia ketone, artemisia ketone, isoartemisia ketone
Esol Class Soluble
Functional Groups C=CC, CC(=O)C=C(C)C
Compound Name Isoartemisia ketone
Prediction Hob Swissadme 0.0
Exact Mass 152.12
Formal Charge 0.0
Monoisotopic Mass 152.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 152.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.5199694
Inchi InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
Smiles CC(=CC(=O)C(C)(C)C=C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644015
  • 2. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254
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  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Artemisia Gmelini (Plant) Rel Props:Reference:ISBN:9788185042145
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  • 17. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 19. Outgoing r'ship FOUND_IN to/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9788185042053
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  • 22. Outgoing r'ship FOUND_IN to/from Artemisia Roxburghiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.987927
  • 23. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643327
  • 24. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643355
  • 25. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1246
  • 26. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2962668
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  • 38. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1195
  • 40. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1035
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  • 42. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700770
  • 43. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448
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  • 47. Outgoing r'ship FOUND_IN to/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005
  • 49. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698544
  • 50. Outgoing r'ship FOUND_IN to/from Tanacetum Gracile (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1674
  • 51. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698249
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