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5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

PubChem CID: 44257674

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Compound Synonyms Vicenin 2, SCHEMBL5826180, LMPK12110218
Topological Polar Surface Area 267.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 987.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C27H30O15
Prediction Swissadme 0.0
Inchi Key FIAAVMJLAGNUKW-PSCXIDSDSA-N
Fcsp3 0.4444444444444444
Logs -2.271
Rotatable Bond Count 5.0
Logd -0.422
Compound Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 594.158
Formal Charge 0.0
Monoisotopic Mass 594.158
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.5564411619047638
Inchi InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12?,13?,17-,18-,21+,22+,23?,24?,26+,27+/m1/s1
Smiles C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
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