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Canophyllol

PubChem CID: 7330581

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Compound Synonyms Canophyllol, 14440-41-6, (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one, 28-Hydroxy-D:A-friedooleanan-3-one, 28-Hydroxyfriedelin, CHEMBL483012, SCHEMBL4413819, DTXSID101035465, AKOS040740310, AK-693/21212007
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class Friedelane triterpenoids
Deep Smiles OC[C@]CCCC[C@H]6[C@][C@@]CC%10))C)[C@H]CC[C@][C@H][C@@]6CC%10))C))CCC=O)[C@@H]6C))))))C))))))C))))C)C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 801.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P69560
Iupac Name (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.2
Gsk 4 400 Rule False
Molecular Formula C30H50O2
Scaffold Graph Node Bond Level O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Prediction Swissadme 0.0
Inchi Key YPWQSKQSNNTXOL-TWWFCBCGSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9666666666666668
Logs -5.244
Rotatable Bond Count 1.0
Logd 4.617
Synonyms canophyllol
Esol Class Poorly soluble
Functional Groups CC(C)=O, CO
Compound Name Canophyllol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.691213600000003
Inchi InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1
Smiles C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Antidesma Montanum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 3. Outgoing r'ship FOUND_IN to/from Calophyllum Apetalum (Plant) Rel Props:Reference:ISBN:9780387706375
  • 4. Outgoing r'ship FOUND_IN to/from Calophyllum Inophyllum (Plant) Rel Props:Reference:ISBN:9788185042053
  • 5. Outgoing r'ship FOUND_IN to/from Cassine Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Castanopsis Lanceifolia (Plant) Rel Props:Reference:ISBN:9788185042084
  • 7. Outgoing r'ship FOUND_IN to/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Crocus Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Garcinia Xanthochymus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145
  • 12. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lithocarpus Pachyphyllus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084
  • 15. Outgoing r'ship FOUND_IN to/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Pristimera Grahamii (Plant) Rel Props:Reference:ISBN:9788185042145
  • 18. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042084
  • 19. Outgoing r'ship FOUND_IN to/from Reissantia Grahamii (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
  • 20. Outgoing r'ship FOUND_IN to/from Reissantia Indica (Plant) Rel Props:Reference:ISBN:9788185042145
  • 21. Outgoing r'ship FOUND_IN to/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Senecio Rosmarinifolius (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Strychnos Decussata (Plant) Rel Props:Source_db:npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Tetracera Indica (Plant) Rel Props:Source_db:npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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