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[(2R,3S,4R,6R)-3-[[(2R,3S)-3-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-6-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl] acetate

PubChem CID: 162874720

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Topological Polar Surface Area 276.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1500.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name [(2R,3S,4R,6R)-3-[[(2R,3S)-3-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-6-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl] acetate
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C42H58O19
Prediction Swissadme 0.0
Inchi Key WTKDXGAIFIGUQG-ADXBKYAESA-N
Fcsp3 0.6904761904761905
Logs -2.113
Rotatable Bond Count 14.0
Logd 0.392
Compound Name [(2R,3S,4R,6R)-3-[[(2R,3S)-3-[(1R,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-6-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 866.357
Formal Charge 0.0
Monoisotopic Mass 866.357
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 866.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -5.665834875409838
Inchi InChI=1S/C42H58O19/c1-15-24(45)11-22-9-21-10-23(41(54-8)38(52)34(48)16(2)43)42(37(51)32(21)36(50)31(22)33(15)47)61-40-19(5)57-30(14-27(40)58-20(6)44)60-29-13-26(35(49)17(3)55-29)59-28-12-25(46)39(53-7)18(4)56-28/h9,11,16-19,23,25-30,34-35,39-43,45-50H,10,12-14H2,1-8H3/t16-,17-,18-,19-,23+,25-,26-,27-,28+,29-,30-,34+,35-,39+,40+,41-,42-/m1/s1
Smiles C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]2C[C@H]([C@H]([C@H](O2)C)O[C@@H]3[C@@H](CC4=C(C3=O)C(=C5C(=C4)C=C(C(=C5O)C)O)O)[C@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC(=O)C)O[C@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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