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(2R,3R,4S,5S,6R)-2-[[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 101506969

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Topological Polar Surface Area 208.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C32H54O13
Prediction Swissadme 0.0
Inchi Key YQAFRMVSHDKVGY-WYLLUEDOSA-N
Fcsp3 0.9375
Logs -3.215
Rotatable Bond Count 7.0
Logd 1.69
Compound Name (2R,3R,4S,5S,6R)-2-[[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 646.356
Formal Charge 0.0
Monoisotopic Mass 646.356
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 646.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -3.539180200000002
Inchi InChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+,32+/m1/s1
Smiles C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@H]([C@](O3)(C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
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