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3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one

PubChem CID: 51040390

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Prediction Swissadme 0.0
Topological Polar Surface Area 191.0
Hydrogen Bond Donor Count 5.0
Inchi Key HWLQHFSNEUZBOA-IJOJEBQMSA-N
Fcsp3 0.8888888888888888
Rotatable Bond Count 10.0
Heavy Atom Count 49.0
Compound Name 3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 696.372
Formal Charge 0.0
Monoisotopic Mass 696.372
Isotope Atom Count 0.0
Molecular Complexity 1230.0
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 696.8
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 16.0
Iupac Name 3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.048452200000003
Inchi InChI=1S/C36H56O13/c1-18-33(49-34-32(43)31(42)30(41)26(16-37)48-34)25(44-4)15-29(46-18)47-21-9-11-35(2)20(14-21)5-7-24(38)23(35)10-12-36(3)22(6-8-27(36)39)19-13-28(40)45-17-19/h13,18,20-23,25-27,29-34,37,39,41-43H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,25-,26-,27+,29+,30-,31+,32-,33+,34+,35+,36-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]4([C@H](CC[C@@H]4O)C5=CC(=O)OC5)C)C)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Xlogp 0.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C36H56O13

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients
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