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[(10S,11S,12R,13S,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate

PubChem CID: 163048086

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Topological Polar Surface Area 444.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1930.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(10S,11S,12R,13S,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C41H26O26
Prediction Swissadme 0.0
Inchi Key GXNAJCYGMNREKO-DVHASCOZSA-N
Fcsp3 0.1463414634146341
Logs -6.932
Rotatable Bond Count 3.0
Logd -0.207
Compound Name [(10S,11S,12R,13S,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 934.071
Formal Charge 0.0
Monoisotopic Mass 934.071
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 934.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -7.777846988059707
Inchi InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31+,32-,35-,41+/m1/s1
Smiles C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
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