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Chrysanthenone

PubChem CID: 442463

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Compound Synonyms Chrysanthenone, (+)-Chrysanthenone, 2-Pinen-7-one, 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one, Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-, AC1L9CVQ, CHEBI:19, CHEBI:3681, SCHEMBL2384039, DTXSID80894868, C09843, Q5114549, 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-one #
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCC1C2
Np Classifier Class Pinane monoterpenoids
Deep Smiles CC=CCCC=O)C6C4C)C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1C2CCCC1C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 248.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.7
Gsk 4 400 Rule True
Molecular Formula C10H14O
Scaffold Graph Node Bond Level O=C1C2C=CCC1C2
Prediction Swissadme 0.0
Inchi Key IECBDTGWSQNQID-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7
Logs -3.686
Rotatable Bond Count 0.0
Logd 2.71
Synonyms chrysanthenone
Esol Class Very soluble
Functional Groups CC(C)=O, CC=C(C)C
Compound Name Chrysanthenone
Prediction Hob Swissadme 0.0
Exact Mass 150.104
Formal Charge 0.0
Monoisotopic Mass 150.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 150.22
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.8486701999999997
Inchi InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3
Smiles CC1=CCC2C(=O)C1C2(C)C
Nring 3.0
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://www.ncbi.nlm.nih.gov/pubmed/25563605
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Santolina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362998
  • 3. Outgoing r'ship FOUND_IN to/from Ailanthus Altissima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681
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  • 6. Outgoing r'ship FOUND_IN to/from Anthemis Cotula (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681
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  • 12. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204
  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.987927
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 17. Outgoing r'ship FOUND_IN to/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699162
  • 18. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 23. Outgoing r'ship FOUND_IN to/from Blumea Axillaris (Plant) Rel Props:Reference:ISBN:9788185042114
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  • 32. Outgoing r'ship FOUND_IN to/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1285
  • 33. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989
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  • 37. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813279
  • 38. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545
  • 39. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 40. Outgoing r'ship FOUND_IN to/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100506
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  • 43. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720
  • 44. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 46. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643779
  • 47. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093
  • 48. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463
  • 49. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865
  • 50. Outgoing r'ship FOUND_IN to/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1383193
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