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[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

PubChem CID: 14167377

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Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 419.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
Prediction Hob 1.0
Xlogp 2.9
Molecular Formula C17H28O4
Prediction Swissadme 0.0
Inchi Key AXFCXVIWQKROFQ-IGGMFFKTSA-N
Fcsp3 0.5882352941176471
Logs -3.102
Rotatable Bond Count 9.0
Logd 2.459
Compound Name [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 296.199
Formal Charge 0.0
Monoisotopic Mass 296.199
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 296.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Esol -2.9359234
Inchi InChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1
Smiles CC(=C[C@H](C/C(=C/[C@H](C[C@](C)(C=C)O)O)/C)OC(=O)C)C
Nring 0.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Agathosma Betulina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Lawii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Amaioua Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Arnica Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Baccharis Santelicis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Berchemia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Betula Maximowicziana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Choisya Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Chrysosplenium Oppositifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Eriogonum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Erythrina Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Euphorbia Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Hyacinthoides Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Hygrophila Polysperma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Incarvillea Emodi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Mcneillia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Mucuna Sloanei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Nervilia Fordii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Notholaena Peninsularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Ochrocarpos Odoratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Pinus Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Pittosporum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pseudocedrela Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pseudotaxus Chienii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Rothmannia Urcelliformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Santolina Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Senecio Coahuilensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Senecio Othonniformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Serratula Xeranthemoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Swertia Decora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Tritomaria Quinquedentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Veratrum Eschscholtzii (Plant) Rel Props:Source_db:cmaup_ingredients
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