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Mallotusinin

PubChem CID: 514180

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Compound Synonyms Mallotusinin, SCHEMBL3248542, SHIKPQXKXYEXCO-RWKQGRNFSA-, [decahydroxy(tetraoxo)[?]yl] 3,4,5-trihydroxybenzoate, InChI=1/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-5
Topological Polar Surface Area 417.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1870.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,35,36-decahydroxy-6,11,24,32-tetraoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33,35,37-dodecaen-29-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 2.9
Molecular Formula C41H26O25
Prediction Swissadme 0.0
Inchi Key SHIKPQXKXYEXCO-RWKQGRNFSA-N
Fcsp3 0.1463414634146341
Logs -7.123
Rotatable Bond Count 3.0
Logd 0.082
Compound Name Mallotusinin
Prediction Hob Swissadme 0.0
Exact Mass 918.076
Formal Charge 0.0
Monoisotopic Mass 918.076
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 918.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -7.531006557575761
Inchi InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2/t19-,31-,34+,35-,41+/m1/s1
Smiles C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aframomum Amaniense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Zollingeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bartramia Pomiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Beilschmiedia Anacardioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cedrus Libani (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cephalaria Grossheimii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cerinthe Minor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Craspidospermum Verticillatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ixeris Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Justicia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Khaya Ivorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Larix Cajanderi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients
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