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(1S,2R,4aR,4bS,6bS,7S,8R,10aS,11aS,11bR,13R,13aS)-2,13,13a-trihydroxy-1-(hydroxymethyl)-1,4a,7,8,11a,11b-hexamethyl-3,4,4b,5,6b,7,8,9,10,11,12,13-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid

PubChem CID: 163045668

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Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 963.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (1S,2R,4aR,4bS,6bS,7S,8R,10aS,11aS,11bR,13R,13aS)-2,13,13a-trihydroxy-1-(hydroxymethyl)-1,4a,7,8,11a,11b-hexamethyl-3,4,4b,5,6b,7,8,9,10,11,12,13-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid
Prediction Hob 0.0
Xlogp 3.7
Molecular Formula C29H46O6
Prediction Swissadme 1.0
Inchi Key PXTIIUMXCZPMLL-LKPNRNNLSA-N
Fcsp3 0.896551724137931
Logs -3.911
Rotatable Bond Count 2.0
Logd 1.989
Compound Name (1S,2R,4aR,4bS,6bS,7S,8R,10aS,11aS,11bR,13R,13aS)-2,13,13a-trihydroxy-1-(hydroxymethyl)-1,4a,7,8,11a,11b-hexamethyl-3,4,4b,5,6b,7,8,9,10,11,12,13-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 490.329
Formal Charge 0.0
Monoisotopic Mass 490.329
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 490.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.100122200000001
Inchi InChI=1S/C29H46O6/c1-16-9-12-28(23(33)34)14-26(5)18(22(28)17(16)2)7-8-19-24(3)11-10-20(31)27(6,15-30)29(24,35)21(32)13-25(19,26)4/h7,16-17,19-22,30-32,35H,8-15H2,1-6H3,(H,33,34)/t16-,17+,19-,20-,21-,22+,24-,25-,26-,27+,28+,29+/m1/s1
Smiles C[C@@H]1CC[C@@]2(C[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@]5([C@@]4(CC[C@H]([C@]5(C)CO)O)C)O)O)C)[C@@H]2[C@H]1C)C)C(=O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Clypeolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Athanasia Crithmifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bystropogon Origanifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cerbera Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Codonocarpus Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Crateva Nurvala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Diospyros Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Euonymus Nanoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Jacobaea Subalpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pleogyne Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pleogyne Cunninghamii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Polygala Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Quercus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Rubus Rosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Schizonepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Stephania Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Tetraneuris Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Unonopsis Glaucopetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Zieria Smithii (Plant) Rel Props:Source_db:cmaup_ingredients
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