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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 102500449

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 216.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 55.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1500.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.7
Gsk 4 400 Rule False
Molecular Formula C42H68O13
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1
Prediction Swissadme 0.0
Inchi Key PPWWANBMWAQXLQ-TWGQJFIHSA-N
Silicos It Class Soluble
Fcsp3 0.9285714285714286
Logs -3.394
Rotatable Bond Count 6.0
Logd 0.474
Synonyms azukisaponin i
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 780.466
Formal Charge 0.0
Monoisotopic Mass 780.466
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 781.0
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.234556600000006
Inchi InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,39+,40-,41+,42+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Nring 3.0
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 Annona Montana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aralia Montana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Arnica Montana (Plant) Rel Props:Reference:
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  • 7. Outgoing r'ship FOUND_IN to/from Cassia Montana (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Clematis Montana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Montana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Curcuma Montana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Diospyros Montana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Glycosmis Montana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Gymnosporia Montana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Jasione Montana (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Jasonia Montana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Jatropha Montana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Knautia Montana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Maesa Montana (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Magnolia Montana (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Pueraria Lobata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Pueraria Phaseoloides (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Pueraria Thomsonii (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Pueraria Tuberosa (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Ruta Montana (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Senna Montana (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vernicia Montana (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vigna Angularis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
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