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cis-Chrysanthenyl acetate

PubChem CID: 6431301

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Compound Synonyms cis-Chrysanthenyl acetate, Chrysanthenyl acetate (cis), Q67879791
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC(C1)C2
Np Classifier Class Pinane monoterpenoids
Deep Smiles CC=O)OC[C@H]CC=C[C@@H]6C6C)C)))C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2CC(C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 301.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(1R,5S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C12H18O2
Scaffold Graph Node Bond Level C1=CC2CC(C1)C2
Prediction Swissadme 1.0
Inchi Key UASZOTVHPVEMQR-JKIOLJMWSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -2.942
Rotatable Bond Count 2.0
Logd 3.41
Synonyms cis- chrsanthenyl acetate+, cis-chry-santhenyl acetate, cis-chrysanthenyl acetate, cis-chrysanthenyl acetate, cis-chrysanthenylacetate1262
Esol Class Soluble
Functional Groups CC=C(C)C, COC(C)=O
Compound Name cis-Chrysanthenyl acetate
Prediction Hob Swissadme 1.0
Exact Mass 194.131
Formal Charge 0.0
Monoisotopic Mass 194.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 194.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.3362988
Inchi InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11?/m1/s1
Smiles CC1=CC[C@@H]2C([C@H]1C2(C)C)OC(=O)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://doi.org/10.1002/ffj.2730070409
  • 2. Outgoing r'ship FOUND_IN to/from Ailanthus Altissima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681
  • 3. Outgoing r'ship FOUND_IN to/from Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643850
  • 4. Outgoing r'ship FOUND_IN to/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681
  • 5. Outgoing r'ship FOUND_IN to/from Anthemis Cotula (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681
  • 6. Outgoing r'ship FOUND_IN to/from Anthriscus Cerefolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21922923
  • 7. Outgoing r'ship FOUND_IN to/from Anthriscus Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1310633
  • 8. Outgoing r'ship FOUND_IN to/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Abrotanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100105
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  • 30. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 71. Outgoing r'ship FOUND_IN to/from Artemisia Nilagirica (Plant) Rel Props:Reference:
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  • 81. Outgoing r'ship FOUND_IN to/from Artemisia Roxbugiana (Plant) Rel Props:Reference:
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  • 91. Outgoing r'ship FOUND_IN to/from Artemisia Sieversiana (Plant) Rel Props:Reference:
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  • 100. Outgoing r'ship FOUND_IN to/from Artemisia Vachanica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100105
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  • 112. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1866
  • 113. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545
  • 114. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 115. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 116. Outgoing r'ship FOUND_IN to/from Tetraria Capillaris (Plant) Rel Props:Reference:
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