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Maplexin E

PubChem CID: 56835121

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Compound Synonyms maplexin E, ((2R,3S,4R,5S)-4-hydroxy-3,5-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, [(2R,3S,4R,5S)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, CHEMBL1933686, SCHEMBL15389266
Topological Polar Surface Area 290.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 975.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(2R,3S,4R,5S)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C27H24O17
Prediction Swissadme 0.0
Inchi Key BPVTXEMSGYROPO-PLXZFBFJSA-N
Fcsp3 0.2222222222222222
Logs -2.808
Rotatable Bond Count 10.0
Logd 0.611
Compound Name Maplexin E
Prediction Hob Swissadme 0.0
Exact Mass 620.101
Formal Charge 0.0
Monoisotopic Mass 620.101
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 620.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.8840536727272754
Inchi InChI=1S/C27H24O17/c28-12-1-9(2-13(29)20(12)34)25(38)42-8-19-24(44-27(40)11-5-16(32)22(36)17(33)6-11)23(37)18(7-41-19)43-26(39)10-3-14(30)21(35)15(31)4-10/h1-6,18-19,23-24,28-37H,7-8H2/t18-,19+,23+,24+/m0/s1
Smiles C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Acuminatum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Acer Caesium (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Acer Cappadocicum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Acer Carpinifolium (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Acer Ginnala (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Acer Laevigatum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Acer Negundo (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Acer Nikoense (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Acer Oblongum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Acer Okamotoanum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Acer Pictum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Acer Platanoides (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Acer Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Acer Saccharinum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Acer Saccharum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Acer Spicatum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Acer Triflorum (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Corallium Rubrum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Echium Rubrum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Lilium Rubrum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:
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