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(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid

PubChem CID: 15508087

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Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 954.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Xlogp 5.6
Molecular Formula C30H48O5
Prediction Swissadme 0.0
Inchi Key LBYASJQBHLSHBP-DCAIOKEXSA-N
Fcsp3 0.9
Logs -3.896
Rotatable Bond Count 2.0
Logd 3.332
Compound Name (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 488.35
Formal Charge 0.0
Monoisotopic Mass 488.35
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 488.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.247095800000002
Inchi InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)/t20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

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