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Nezukol

PubChem CID: 13969544

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Compound Synonyms nezukol, pimar-15-en-8-ol, 8beta-hydroxyisopimarene, isopimar-15-en-8-ol, 8beta-hydroxyisopimar-15-ene, (13alpha)-pimar-15-en-8-ol, CHEBI:138166, 14699-32-2, (4aS,4bR,7S,8aR,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol, C21709
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids
Deep Smiles C=C[C@@]C)CC[C@H][C@@]C6)O)CC[C@@H][C@]6C)CCCC6C)C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 439.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (4aS,4bR,7S,8aR,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.1
Gsk 4 400 Rule False
Molecular Formula C20H34O
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC1CCCCC12
Prediction Swissadme 0.0
Inchi Key IYDAPILQPCDHTO-HHUCQEJWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Logs -5.317
Rotatable Bond Count 1.0
Logd 4.171
Synonyms nezukol
Esol Class Moderately soluble
Functional Groups C=CC, CO
Compound Name Nezukol
Prediction Hob Swissadme 0.0
Exact Mass 290.261
Formal Charge 0.0
Monoisotopic Mass 290.261
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 290.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.4432442
Inchi InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1
Smiles C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ceropegia Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267
  • 7. Outgoing r'ship FOUND_IN to/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554249
  • 8. Outgoing r'ship FOUND_IN to/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573
  • 9. Outgoing r'ship FOUND_IN to/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Distephanus Angulifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Eucalyptus Apodophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699942
  • 19. Outgoing r'ship FOUND_IN to/from Juniperus Pseudosabina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700954
  • 20. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023
  • 22. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Plectranthus Myrianthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Pterocaulon Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Salvia Sessei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Taxodium Distichum (Plant) Rel Props:Reference:ISBN:9788172363093
  • 32. Outgoing r'ship FOUND_IN to/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vernonia Cistifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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