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bis[[(1S,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)cyclohexyl]methyl] (2E,3E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate

PubChem CID: 90676287

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Compound Synonyms CHEMBL3262204
Topological Polar Surface Area 235.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 51.0
Isotope Atom Count 0.0
Molecular Complexity 1180.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name bis[[(1S,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)cyclohexyl]methyl] (2E,3E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate
Prediction Hob 0.0
Xlogp 3.3
Molecular Formula C38H50O13
Prediction Swissadme 0.0
Inchi Key GSVGGPXUJFQRRC-PPVMHIDMSA-N
Fcsp3 0.5263157894736842
Logs -3.49
Rotatable Bond Count 17.0
Logd 1.505
Compound Name bis[[(1S,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)cyclohexyl]methyl] (2E,3E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate
Prediction Hob Swissadme 0.0
Exact Mass 714.325
Formal Charge 0.0
Monoisotopic Mass 714.325
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 714.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 2.0
Esol -5.428108647058825
Inchi InChI=1S/C38H50O13/c39-13-11-37(22-41)9-7-26(18-33(37)46)20-50-35(48)29(15-24-1-4-28(43)5-2-24)30(16-25-3-6-31(44)32(45)17-25)36(49)51-21-27-8-10-38(23-42,12-14-40)34(47)19-27/h1-6,15-17,26-27,33-34,39-47H,7-14,18-23H2/b29-15+,30-16+/t26-,27-,33-,34-,37+,38+/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)(CCO)CO)O)(CCO)CO
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 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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