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6-dehydrochamaeliroside B

PubChem CID: 66553816

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Compound Synonyms 6-dehydrochamaeliroside B, CHEMBL2088134
Topological Polar Surface Area 315.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1580.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (3S,5S,8R,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2R,4R,5S)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C45H76O19
Prediction Swissadme 0.0
Inchi Key BYQBLXOEOJKCOU-RUNVMKEQSA-N
Fcsp3 0.9777777777777776
Logs -2.666
Rotatable Bond Count 13.0
Logd 1.947
Compound Name 6-dehydrochamaeliroside B
Prediction Hob Swissadme 0.0
Exact Mass 920.498
Formal Charge 0.0
Monoisotopic Mass 920.498
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 921.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -4.100520800000005
Inchi InChI=1S/C45H76O19/c1-17(2)40(64-42-38(57)34(53)31(50)19(4)60-42)27(49)11-18(3)30-26(48)14-23-21-13-25(47)24-12-20(7-9-44(24,5)22(21)8-10-45(23,30)6)61-43-39(58)36(55)33(52)29(63-43)16-59-41-37(56)35(54)32(51)28(15-46)62-41/h17-24,26-43,46,48-58H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](C[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)O)O)C(C)C)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Abies Balsamea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Abies Bifolia (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Abies Canadensis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Abies Densa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Abies Excelsa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Abies Grandis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Abies Koreana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Abies Nephrolepis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Abies Nigra (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Abies Nobilis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Abies Pindrow (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Abies Pinsapo (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Abies Spectabilis (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Abies Veitchii (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Abies Webbiana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aglaia Spectabilis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ajuga Spectabilis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Alstonia Spectabilis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Bonamia Spectabilis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Cassia Spectabilis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Colchicum Luteum (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Crotalaria Spectabilis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Eulophia Spectabilis (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Homalanthus Populneus (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Lamprocapnos Spectabilis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Perilla Ocymoides (Plant) Rel Props:Source_db:npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Phyllanthus Acuminatus (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Picea Abies (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Ravenia Spectabilis (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Rhododendron Luteum (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Senna Spectabilis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Spermacoce Ocymoides (Plant) Rel Props:Reference:
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