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5-MethoxyanthocercinA

PubChem CID: 10886024

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Compound Synonyms 5-MethoxyanthocercinA, SCHEMBL571412, 5-METHOXYXANTHOCERCIN A, CHEMBL466784, (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
Topological Polar Surface Area 142.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 868.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P47199
Iupac Name (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C28H26O11
Prediction Swissadme 0.0
Inchi Key PDFRGLKIUUWXHS-RCZVLFRGSA-N
Fcsp3 0.25
Logs -4.606
Rotatable Bond Count 7.0
Logd 2.347
Compound Name 5-MethoxyanthocercinA
Prediction Hob Swissadme 0.0
Exact Mass 538.148
Formal Charge 0.0
Monoisotopic Mass 538.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 538.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.513866897435899
Inchi InChI=1S/C28H26O11/c1-33-18-6-5-13(7-17(18)30)16-12-37-26-15(23(16)31)10-21(36-4)27-28(26)38-22(11-29)25(39-27)14-8-19(34-2)24(32)20(9-14)35-3/h5-10,12,22,25,29-30,32H,11H2,1-4H3/t22-,25-/m1/s1
Smiles COC1=C(C=C(C=C1)C2=COC3=C4C(=C(C=C3C2=O)OC)O[C@@H]([C@H](O4)CO)C5=CC(=C(C(=C5)OC)O)OC)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aerides Odorata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Odorata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Asperula Odorata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Bergia Odorata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Blumea Odorata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cananga Odorata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Caryopteris Odorata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cedrela Odorata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Gynocardia Odorata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Hopea Odorata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Hymenoxys Odorata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Kyllinga Odorata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Myrrhis Odorata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Nymphaea Odorata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Oenothera Odorata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Pavonia Odorata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Persicaria Odorata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Premna Odorata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Reseda Odorata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Tarenna Odorata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Viola Odorata (Plant) Rel Props:Reference:
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