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1-[3-[[3-acetyl-2,4,6-trihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone

PubChem CID: 163021429

Connections displayed (default: 10).
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Topological Polar Surface Area 165.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 725.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Nih Violation True
Prediction Hob 0.0
Xlogp 3.8
Is Pains False
Molecular Formula C24H28O9
Prediction Swissadme 0.0
Inchi Key DHJHGMUZKYPKJU-MRXNPFEDSA-N
Fcsp3 0.3333333333333333
Rotatable Bond Count 8.0
Compound Name 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Prediction Hob Swissadme 0.0
Exact Mass 460.173
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 460.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 460.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.798560709090911
Inchi InChI=1S/C24H28O9/c1-9(2)16(27)8-14-20(29)13(21(30)18(12(5)26)22(14)31)7-15-23(32)17(11(4)25)19(28)10(3)24(15)33-6/h16,27-32H,1,7-8H2,2-6H3/t16-/m1/s1
Smiles CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C[C@H](C(=C)C)O)O)O)C(=O)C)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aframomum Amaniense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Zollingeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bartramia Pomiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Beilschmiedia Anacardioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cedrus Libani (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cephalaria Grossheimii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cerinthe Minor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Craspidospermum Verticillatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ixeris Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Justicia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Khaya Ivorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Larix Cajanderi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients
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