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2-[[(1R,7R,8S,26R,28S,29R,38R)-1,14,15,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid

PubChem CID: 16201525

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Compound Synonyms CHEMBL506817, BDBM50250995
Topological Polar Surface Area 537.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 80.0
Isotope Atom Count 0.0
Molecular Complexity 2490.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P52020, n.a.
Iupac Name 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,14,15,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C48H32O32
Prediction Swissadme 0.0
Inchi Key MWPRJJBXNINUTQ-PDRZNIRRSA-N
Fcsp3 0.1875
Logs -1.491
Rotatable Bond Count 6.0
Logd 0.567
Compound Name 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,14,15,18,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1120.09
Formal Charge 0.0
Monoisotopic Mass 1120.09
Hydrogen Bond Acceptor Count 32.0
Molecular Weight 1120.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -6.518962400000003
Inchi InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26+,36-,38+,39-,46+,48+/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=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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