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alpha-Panasinsene

PubChem CID: 578929

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Compound Synonyms alpha-Panasinsene, (-)-.alpha.-Panasinsen, .alpha.-Panasinsene, Panasinsene, .alpha.-, (-)-.alpha.-Panasinsene, 2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta[i]indene, 2,2,4a,8-tetramethyl-1H,2H,3H,4H,4aH,5H,6H,8bH-cyclobuta[d]indene, (2aR,4aS,8aR)-2,2,4a,8-Tetramethyl-1,2,2a,3,4,4a,5,6-octahydrocyclobuta[c]indene, (-)-alpha-Panasinsen, a-Panasinsene, 2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta(i)indene, 2,2,4a,8-tetramethyl-1H,2H,3H,4H,4aH,5H,6H,8bH-cyclobuta(d)indene, (2aR,4aS,8aR)-2,2,4a,8-Tetramethyl-1,2,2a,3,4,4a,5,6-octahydrocyclobuta(c)indene, alpha-Panasinsanene, Panasinsene, alpha-, .alpha.-Panasinsanene, (-)-alpha-Panasinsene, Q67879679, 1,2,2a,3,4,4a,5,6-Octahydro-2,2,4a,8-tetramethylcyclobut[c]indene, 9CI, 2,2,4a,8-Tetramethyl-1,2,2a,3,4,4a,5,6-octahydrocyclobuta[c]indene #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC23CCC2CCC3C1
Np Classifier Class Panasinsane sesquiterpenoids
Deep Smiles CC=CCCCC6CCC4CC7)))C)C))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of ginseng oil. alpha-Panasinsene is found in tea.
Scaffold Graph Node Level C1CCC23CCC2CCC3C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 336.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta[i]indene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.9
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC23CCC2CCC3CC1
Prediction Swissadme 0.0
Inchi Key WHXUZXDWQKUIJL-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -5.41
Rotatable Bond Count 0.0
Logd 4.38
Synonyms 1,2,2a,3,4,4a,5,6-Octahydro-2,2,4a,8-tetramethylcyclobut[c]indene, 9CI, a-Panasinsene, alpha-Panasinsanene, Α-panasinsene, 1,2,2a,3,4,4a,5,6-octahydro-2,2,4a,8-Tetramethylcyclobut[c]indene, 9ci, (-)-α-panasinsen, (−)-α-panasinsen, alpha-panasinsene, panasinsene,alpha-, α- panasinsene, α-panasinsene
Esol Class Moderately soluble
Functional Groups CC=C(C)C
Compound Name alpha-Panasinsene
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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.2003134
Inchi InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3
Smiles CC1=CCCC2(C13CC(C3CC2)(C)C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess17048
  • 2. Outgoing r'ship FOUND_IN to/from Aphanamixis Polystachya (Plant) Rel Props:Reference:https://doi.org/10.5806/ast.2017.30.3.113
  • 3. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cinnamomum Bejolghota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700896
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1252695
  • 8. Outgoing r'ship FOUND_IN to/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701179
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