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

PubChem CID: 162878456

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Topological Polar Surface Area 359.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2210.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name [(2R,3R,4S,6S)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R,6S)-6-[[(2S,3S)-6-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2S,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C58H84O26
Prediction Swissadme 0.0
Inchi Key VTQOMMYPKOPITN-JSYOBCOMSA-N
Fcsp3 0.7586206896551724
Logs -3.465
Rotatable Bond Count 21.0
Logd 1.779
Compound Name [(2R,3R,4S,6S)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R,6S)-6-[[(2S,3S)-6-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2S,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Prediction Hob Swissadme 0.0
Exact Mass 1196.53
Formal Charge 0.0
Monoisotopic Mass 1196.53
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1197.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -7.710356038095236
Inchi InChI=1S/C58H84O26/c1-13-38(62)82-57-28(8)77-43(21-58(57,10)70)81-36-18-40(73-24(4)49(36)66)80-35-19-42(74-25(5)48(35)65)84-56-32(55(72-12)52(69)47(64)23(3)59)15-30-14-31-16-34(22(2)46(63)44(31)50(67)45(30)51(56)68)79-41-20-37(78-29(9)60)54(27(7)76-41)83-39-17-33(61)53(71-11)26(6)75-39/h14,16,23-28,32-33,35-37,39-43,47-49,53-57,59,61,63-67,70H,13,15,17-21H2,1-12H3/t23-,24+,25-,26-,27+,28+,32-,33+,35+,36+,37-,39-,40+,41+,42-,43-,47+,48-,49-,53+,54+,55+,56-,57+,58-/m0/s1
Smiles CCC(=O)O[C@@H]1[C@H](O[C@H](C[C@]1(C)O)O[C@@H]2C[C@H](O[C@@H]([C@@H]2O)C)O[C@@H]3C[C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@@H](CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@@H](O8)C)OC)O)OC(=O)C)O)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC)C
Nring 8.0
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 Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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