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Gypenoside XLIX

PubChem CID: 16007240

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Compound Synonyms Gypenoside XLIX, 94987-08-3, GypenosideXLIX, Gypenoside-XLIX, MFCD22124996, HY-N1990, s5151, AKOS030573598, CCG-270617, CCG-270618, OG32259, DA-63987, MS-31896, 1ST000844, CS-0018311
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 334.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCCC2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)CC1
Np Classifier Class Dammarane and Protostane triterpenoids
Deep Smiles OC[C@H]O[C@@H]OC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C=O))CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))))))C)))))CCC=CC)C)))))O))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 73.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.4
Gsk 4 400 Rule False
Molecular Formula C52H86O21
Scaffold Graph Node Bond Level C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)OC1
Prediction Swissadme 0.0
Inchi Key AFEVCSJFNQWWDF-AZFNEDKCSA-N
Fcsp3 0.9423076923076924
Logs -3.276
Rotatable Bond Count 15.0
Logd 1.75
Synonyms gypenoside xlix
Functional Groups CC=C(C)C, CC=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Gypenoside XLIX
Prediction Hob Swissadme 0.0
Exact Mass 1046.57
Formal Charge 0.0
Monoisotopic Mass 1046.57
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1047.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.5885818000000045
Inchi InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Andrographis Alata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Azolla Pinnata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Boronia Alata (Plant) Rel Props:Reference:
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  • 5. Outgoing r'ship FOUND_IN to/from Canscora Alata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cassia Alata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Chrysanthemum Myconis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Crotalaria Alata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Dahlia Coccinea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pinnata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Dbergia Pinnata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Dioscorea Alata (Plant) Rel Props:Reference:
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  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Garuga Pinnata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Gynostemma Longipes (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Gynostemma Yixingense (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Hardwickia Pinnata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Kalanchoe Pinnata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Kigelia Pinnata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Leea Alata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Munronia Pinnata (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Murraya Alata (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Naregamia Alata (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Naringi Alata (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Onoseris Alata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Paullinia Pinnata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Pongamia Pinnata (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Pterygota Alata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Quamoclit Pinnata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Sapondius Pinnata (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Schkuhria Pinnata (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Spondias Pinnata (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Swertia Alata (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Synotis Alatu (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Terminalia Alata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Thunbergia Alata (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
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