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(1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol

PubChem CID: 12310886

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Compound Synonyms CHEMBL2367911
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC23CCCC2C(C)CC1C3
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles CC=CC[C@@]O[C@@]5O)CC=C)[C@@H]6CC[C@@H]9C))))))))))))C
Heavy Atom Count 17.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CC23CCCC2C(C)CC1O3
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 419.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P18031
Iupac Name (1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C15H22O2
Scaffold Graph Node Bond Level C=C1CC23CCCC2C(=C)CC1O3
Prediction Swissadme 0.0
Inchi Key DEBDFZGNZTYPMF-JURCDPSOSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7333333333333333
Logs -4.762
Rotatable Bond Count 0.0
Logd 3.563
Synonyms isocurcumenol
Esol Class Soluble
Functional Groups C=C(C)C, CC(C)=C1CCO[C@]1(C)O
Compound Name (1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Prediction Hob Swissadme 0.0
Exact Mass 234.162
Formal Charge 0.0
Monoisotopic Mass 234.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 234.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.6978017999999997
Inchi InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1
Smiles C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@@](O3)(CC2=C)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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  • 2. Outgoing r'ship FOUND_IN to/from Corydalis Rhizoma (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105
  • 4. Outgoing r'ship FOUND_IN to/from Curcuma Amada (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Angustifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Caesia (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Curcuma Inodora (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105
  • 13. Outgoing r'ship FOUND_IN to/from Curcuma Mangga (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Curcuma Montana (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Curcuma Petiolata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Curcuma Pseudomontana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Curcuma Rubescens (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Curcuma Xanthorrhiza (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105
  • 22. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Curcuma Zerumbet (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ervatamia Heyneana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Euphorbia Heyneana (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Murraya Kwangsiensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Peperomia Heyneana (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Pimpinella Heyneana (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
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