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2-[(1'R,3S,3aR,4'S,5'R,6S,6aS,23'S,25'S,26'S,35'R,36'R,37'R)-3,6a,11',12',15',16',17',31',32',36',37'-undecahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-10'-yl]oxy-3,4,5-trihydroxybenzoic acid

PubChem CID: 162997095

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Topological Polar Surface Area 602.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 91.0
Isotope Atom Count 0.0
Molecular Complexity 2990.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name 2-[(1'R,3S,3aR,4'S,5'R,6S,6aS,23'S,25'S,26'S,35'R,36'R,37'R)-3,6a,11',12',15',16',17',31',32',36',37'-undecahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-10'-yl]oxy-3,4,5-trihydroxybenzoic acid
Prediction Hob 0.0
Xlogp -2.5
Molecular Formula C54H38O37
Prediction Swissadme 0.0
Inchi Key PMGVHTALTIBNIE-IWOIPURISA-N
Fcsp3 0.2962962962962963
Logs -0.987
Rotatable Bond Count 6.0
Logd 0.533
Compound Name 2-[(1'R,3S,3aR,4'S,5'R,6S,6aS,23'S,25'S,26'S,35'R,36'R,37'R)-3,6a,11',12',15',16',17',31',32',36',37'-undecahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-10'-yl]oxy-3,4,5-trihydroxybenzoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1278.11
Formal Charge 0.0
Monoisotopic Mass 1278.11
Hydrogen Bond Acceptor Count 37.0
Molecular Weight 1278.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -6.067094243956049
Inchi InChI=1S/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75)85-38)6-21(31(66)33(25)68)83-35-14(42(70)71)5-18(58)29(64)34(35)69/h1-6,20,22,36,38-41,47,55-60,62-69,78-80H,7-9H2,(H,70,71)/t20-,22-,36-,38+,39-,40+,41+,47-,50-,51-,52+,53+,54-/m0/s1
Smiles C1[C@@H]([C@@H]2[C@](O1)([C@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@H]8[C@H]9[C@H]([C@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O)O[C@H]8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
Nring 14.0
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 Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ixeris Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Justicia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Khaya Ivorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Larix Cajanderi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients
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