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[(2R)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

PubChem CID: 163083698

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Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 990.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(2R)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
Prediction Hob 0.0
Xlogp 9.2
Molecular Formula C36H44O4
Prediction Swissadme 0.0
Inchi Key TVOAGJMMOUCDTK-FPRSUQDQSA-N
Fcsp3 0.4166666666666667
Logs -6.588
Rotatable Bond Count 9.0
Logd 5.882
Compound Name [(2R)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
Prediction Hob Swissadme 0.0
Exact Mass 540.324
Formal Charge 0.0
Monoisotopic Mass 540.324
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 540.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -8.6103128
Inchi InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32+,36+/m0/s1
Smiles CC1=CC[C@@H]([C@@H]([C@H]1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=C[C@@](O3)(C)CCC=C(C)C)C4=CC=CC=C4
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amorphophallus Konjac (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aniba Santalodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Circassicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Beilschmiedia Madang (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bethencourtia Palmensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Boswellia Ovalifoliolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Campanula Choziatowskyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Centaurea Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Centaurea Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Colchicum Filifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Cynoglossum Macrostylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Dialium Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Erythrina Hypaphorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Hylonoma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Hardenbergia Violacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Heliotropium Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Helleborus Macranthus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Lepechinia Urbanii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Matricaria Sabulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Mentzelia Decapetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Mimosa Pigra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Mucuna Holtonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Petunia Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Podocarpus Dacrydioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Pterocaulon Serrulatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Quercus Marilandica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Salix Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Salvia Lavanduloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Salvia Patens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Senecio Platyphylloides (Plant) Rel Props:Source_db:cmaup_ingredients
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