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(1S,3S,6R)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

PubChem CID: 162953476

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Topological Polar Surface Area 53.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1290.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,3S,6R)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Prediction Hob 0.0
Xlogp 10.5
Molecular Formula C40H58O3
Prediction Swissadme 0.0
Inchi Key BIBGDGLMCHASQA-CAQOOSNJSA-N
Fcsp3 0.55
Logs -5.244
Rotatable Bond Count 11.0
Logd 4.308
Compound Name (1S,3S,6R)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 586.439
Formal Charge 0.0
Monoisotopic Mass 586.439
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 586.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 8.0
Esol -9.3929862
Inchi InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-22,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39+,40-/m1/s1
Smiles CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC[C@@]23[C@@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
Nring 3.0
Defined Bond Stereocenter Count 8.0

  • 1. Outgoing r'ship FOUND_IN to/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients
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