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[(2S)-2-[(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-15-oxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-5-yl]propyl] acetate

PubChem CID: 162844585

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Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 659.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(2S)-2-[(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-15-oxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-5-yl]propyl] acetate
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C22H28O6
Prediction Swissadme 1.0
Inchi Key LEGUIGFYWUCHAY-VXQXEOLMSA-N
Fcsp3 0.6363636363636364
Logs -3.734
Rotatable Bond Count 4.0
Logd 2.574
Compound Name [(2S)-2-[(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-15-oxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-5-yl]propyl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 388.189
Formal Charge 0.0
Monoisotopic Mass 388.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 388.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.49922342857143
Inchi InChI=1S/C22H28O6/c1-11(10-27-12(2)23)13-8-14-15-9-16-21(3,4)6-5-7-22(16,20(26)28-15)17(14)19(25)18(13)24/h8,11,15-16,24-25H,5-7,9-10H2,1-4H3/t11-,15+,16+,22-/m1/s1
Smiles C[C@H](COC(=O)C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
Nring 5.0
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 Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients
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