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6-[5-[[(1S,19R,21R,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenoxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoic acid

PubChem CID: 163010272

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Topological Polar Surface Area 447.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1730.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 6-[5-[[(1S,19R,21R,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenoxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoic acid
Prediction Hob 0.0
Xlogp 2.2
Molecular Formula C40H30O26
Prediction Swissadme 0.0
Inchi Key VYMPQKQFDWSZLR-JHPRHBEUSA-N
Fcsp3 0.15
Logs -2.519
Rotatable Bond Count 8.0
Logd 0.98
Compound Name 6-[5-[[(1S,19R,21R,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenoxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoic acid
Prediction Hob Swissadme 0.0
Exact Mass 926.103
Formal Charge 0.0
Monoisotopic Mass 926.103
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 926.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.811118436363641
Inchi InChI=1S/C40H30O26/c41-13-1-9(2-20(26(13)48)63-19-7-18(46)29(51)33(55)24(19)36(56)57)37(58)66-35-34-30(52)21(64-40(35)62-10-3-14(42)25(47)15(43)4-10)8-61-38(59)11-5-16(44)27(49)31(53)22(11)23-12(39(60)65-34)6-17(45)28(50)32(23)54/h1-7,21,30,34-35,40-55H,8H2,(H,56,57)/t21-,30-,34+,35-,40+/m1/s1
Smiles C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C(=C5)O)O)O)C(=O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alphitonia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Arisarum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Glossocalyx Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helianthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Indigofera Linnaei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Quercus Gilva (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Reaumuria Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients
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