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(4aR,9S,10aR)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid

PubChem CID: 162941452

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Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aR,9S,10aR)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C20H26O6
Prediction Swissadme 1.0
Inchi Key WDPAWIPMFRGQCE-NQYLQCIDSA-N
Fcsp3 0.6
Logs -2.72
Rotatable Bond Count 2.0
Logd 0.981
Compound Name (4aR,9S,10aR)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid
Prediction Hob Swissadme 1.0
Exact Mass 362.173
Formal Charge 0.0
Monoisotopic Mass 362.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 362.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -3.990585630769231
Inchi InChI=1S/C20H26O6/c1-9(2)10-8-11-12(15(23)13(10)21)20(18(25)26)7-5-6-19(3,4)17(20)16(24)14(11)22/h8-9,14,17,21-23H,5-7H2,1-4H3,(H,25,26)/t14-,17+,20-/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)[C@@H](C(=O)[C@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients
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