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(2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-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: 101506966

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Topological Polar Surface Area 149.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 763.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Nih Violation False
Prediction Hob 0.0
Xlogp 0.9
Is Pains False
Molecular Formula C26H46O9
Prediction Swissadme 0.0
Inchi Key NZHFYMRBDOPCJB-UCGMPUQESA-N
Fcsp3 1.0
Rotatable Bond Count 5.0
Compound Name (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-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 502.314
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 502.314
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 502.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -3.1870990000000012
Inchi InChI=1S/C26H46O9/c1-23(2)15-6-10-25(4)16(7-11-26(5,35-25)17(29)13-28)24(15,3)9-8-18(23)34-22-21(32)20(31)19(30)14(12-27)33-22/h14-22,27-32H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-/m1/s1
Smiles C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2CC[C@](O3)(C)[C@H](CO)O)C)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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 Garcinia Conrauana (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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