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(2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 163194842

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Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C26H32O12
Prediction Swissadme 0.0
Inchi Key BCIBSYKCKPSDSW-GEYDFHQRSA-N
Fcsp3 0.5384615384615384
Logs -5.175
Rotatable Bond Count 7.0
Logd 3.72
Compound Name (2S,3R,4S,5S,6R)-2-[4-[(3S,3aS,4R,6S,6aR)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 536.189
Formal Charge 0.0
Monoisotopic Mass 536.189
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 536.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.9129702105263164
Inchi InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)23-13-10-35-24(19(13)25(32)38-23)12-4-6-15(17(8-12)34-2)36-26-22(31)21(30)20(29)18(9-27)37-26/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19-,20+,21-,22+,23+,24+,25+,26+/m0/s1
Smiles COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3[C@@H](O2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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