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[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate

PubChem CID: 118716652

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Compound Synonyms CHEMBL3342759
Topological Polar Surface Area 333.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 83.0
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate
Prediction Hob 0.0
Xlogp 6.1
Molecular Formula C59H102O24
Prediction Swissadme 0.0
Inchi Key MXBHWGIADFCCGD-HOBAKVMBSA-N
Fcsp3 0.9491525423728814
Logs -4.781
Rotatable Bond Count 22.0
Logd 4.263
Compound Name [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate
Prediction Hob Swissadme 0.0
Exact Mass 1194.68
Formal Charge 0.0
Monoisotopic Mass 1194.68
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1195.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -9.623834199999996
Inchi InChI=1S/C59H102O24/c1-10-13-15-19-24-28-37(60)77-47-33(7)73-56(45(68)43(47)66)80-49-35(9)75-59(53(79-54(70)30(4)12-3)52(49)83-55-44(67)41(64)39(62)31(5)71-55)81-48-34(8)74-57-46(69)50(48)78-38(61)29-25-21-18-16-17-20-23-27-36(26-22-14-11-2)76-58-51(82-57)42(65)40(63)32(6)72-58/h30-36,39-53,55-59,62-69H,10-29H2,1-9H3/t30-,31-,32+,33-,34-,35-,36-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,55-,56-,57-,58-,59-/m0/s1
Smiles CCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alisma Plantago (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Gentiana Aquatica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ipomea Aquatica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ipomoea Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ipomoea Arachnosperma (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ipomoea Argyrophylla (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ipomoea Asarifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ipomoea Biloba (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ipomoea Cairica (Plant) Rel Props:Reference:
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  • 14. Outgoing r'ship FOUND_IN to/from Ipomoea Cheirophylla (Plant) Rel Props:Reference:
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  • 22. Outgoing r'ship FOUND_IN to/from Ipomoea Dumosa (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Ipomoea Eriocarpa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ipomoea Fistulosa (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Ipomoea Grandiflora (Plant) Rel Props:Reference:
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  • 28. Outgoing r'ship FOUND_IN to/from Ipomoea Hispida (Plant) Rel Props:Reference:
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  • 30. Outgoing r'ship FOUND_IN to/from Ipomoea Indica (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Ipomoea Involucrata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Ipomoea Marginata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Ipomoea Mauritiana (Plant) Rel Props:Reference:
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  • 38. Outgoing r'ship FOUND_IN to/from Ipomoea Obscura (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Ipomoea Paniculata (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Ipomoea Pescaprae (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Ipomoea Petaloidea (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Ipomoea Purga (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Ipomoea Quamoclit (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Ipomoea Reniformis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Ipomoea Rubriflora (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Ipomoea Sepiaria (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Ipomoea Sindica (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Ipomoea Staphylina (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Ipomoea Tricolor (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Ipomoea Tridentata (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Ipomoea Turbinata (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Ipomoea Turpethum (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Ipomoea Uniflora (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Ipomoea Violacea (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Ipomoea Vitifolia (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Pachira Aquatica (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Rotula Aquatica (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Stellaria Aquatica (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Veronica Anagallis (Plant) Rel Props:Reference:
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