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(2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162952251

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Topological Polar Surface Area 199.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 655.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C25H34O12
Prediction Swissadme 0.0
Inchi Key RWJNOPLVEMMIFF-VQCHMSJISA-N
Fcsp3 0.52
Logs -2.591
Rotatable Bond Count 12.0
Logd -0.311
Compound Name (2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 526.205
Formal Charge 0.0
Monoisotopic Mass 526.205
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 526.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.2438170000000017
Inchi InChI=1S/C25H34O12/c1-34-18-10-14(5-7-17(18)36-25-24(33)23(32)22(31)20(12-28)37-25)21(30)19(11-27)35-16-6-4-13(3-2-8-26)9-15(16)29/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1
Smiles COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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