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(2S,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

PubChem CID: 162954980

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Topological Polar Surface Area 207.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 692.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp -0.3
Molecular Formula C21H22O12
Prediction Swissadme 0.0
Inchi Key CZOXIGOPZRIBJM-YIOPKEDYSA-N
Fcsp3 0.3809523809523809
Logs -0.854
Rotatable Bond Count 4.0
Logd -0.62
Compound Name (2S,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 466.111
Formal Charge 0.0
Monoisotopic Mass 466.111
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 466.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.20123990909091
Inchi InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15+,17-,18+,19+,20+,21+/m1/s1
Smiles C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
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