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bis[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] (2E,3E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate

PubChem CID: 90676277

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Compound Synonyms CHEMBL3262191
Topological Polar Surface Area 387.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 1950.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name bis[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] (2E,3E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C50H62O23
Prediction Swissadme 0.0
Inchi Key SIQDQQORHFTLPF-FHCSODAXSA-N
Fcsp3 0.52
Logs -2.53
Rotatable Bond Count 21.0
Logd -0.427
Compound Name bis[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] (2E,3E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate
Prediction Hob Swissadme 0.0
Exact Mass 1030.37
Formal Charge 0.0
Monoisotopic Mass 1030.37
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1031.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 4.0
Esol -5.163286435616442
Inchi InChI=1S/C50H62O23/c51-20-35-39(60)41(62)43(64)47(72-35)68-13-11-49(24-53)9-7-28(18-37(49)58)22-70-45(66)31(15-26-1-4-30(55)5-2-26)32(16-27-3-6-33(56)34(57)17-27)46(67)71-23-29-8-10-50(25-54,38(59)19-29)12-14-69-48-44(65)42(63)40(61)36(21-52)73-48/h1-6,11-17,24-25,28-29,35-44,47-48,51-52,55-65H,7-10,18-23H2/b13-11-,14-12-,31-15+,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1
Smiles C1C[C@@]([C@H](C[C@H]1COC(=O)/C(=C/C2=CC=C(C=C2)O)/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)OC[C@H]4CC[C@@]([C@H](C4)O)(/C=C\O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)O)(/C=C\O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O
Nring 6.0
Defined Bond Stereocenter Count 4.0

  • 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:Source_db:cmaup_ingredients;npass_chem_all
  • 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:Reference:
  • 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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