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[(1S,8S,9R,11S,17R,18R,19S)-17-(3,4-dihydroxyphenyl)-3,11-dihydroxy-9-(4-hydroxyphenyl)-13-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,16-dioxapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5,14-tetraen-18-yl] 3,4,5-trihydroxybenzoate

PubChem CID: 72195698

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Topological Polar Surface Area 323.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1S,8S,9R,11S,17R,18R,19S)-17-(3,4-dihydroxyphenyl)-3,11-dihydroxy-9-(4-hydroxyphenyl)-13-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,16-dioxapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5,14-tetraen-18-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C42H38O19
Prediction Swissadme 0.0
Inchi Key PUVCOCLLOUYBTL-UAPDXGRVSA-N
Fcsp3 0.3333333333333333
Logs -4.082
Rotatable Bond Count 8.0
Logd 0.726
Compound Name [(1S,8S,9R,11S,17R,18R,19S)-17-(3,4-dihydroxyphenyl)-3,11-dihydroxy-9-(4-hydroxyphenyl)-13-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,16-dioxapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2(7),3,5,14-tetraen-18-yl] 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 846.201
Formal Charge 0.0
Monoisotopic Mass 846.201
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 846.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.060878940983612
Inchi InChI=1S/C42H38O19/c43-14-27-33(52)34(53)35(54)40(58-27)57-20-11-21-29(24(48)12-20)31-38(60-39(55)17-8-25(49)32(51)26(50)9-17)37(16-3-6-22(46)23(47)7-16)59-28-10-19(45)13-41(56)42(28,31)30(21)36(61-41)15-1-4-18(44)5-2-15/h1-12,27,30-31,33-38,40,43-44,46-54,56H,13-14H2/t27-,30-,31-,33-,34+,35-,36+,37-,38-,40-,41+,42+/m1/s1
Smiles C1C(=O)C=C2[C@]34[C@]1(O[C@H]([C@H]3C5=C([C@@H]4[C@H]([C@H](O2)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C(=CC(=C5)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C9=CC=C(C=C9)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendriopoterium Menendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Enceliopsis Argophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Eria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Miliusa Velutina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Neobalanocarpus Heimii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients
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