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(-)-aculeatin A

PubChem CID: 10047654

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Compound Synonyms (-)-aculeatin A, CHEMBL498345, DTXSID001125560, 849925-13-9, rel-(2R,4S,6S)-4-Hydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadeca-9,12-dien-11-one
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 580.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
Prediction Hob 0.0
Xlogp 7.3
Molecular Formula C26H42O4
Prediction Swissadme 0.0
Inchi Key UAFRNLHPKTXIOW-GSLIJJQTSA-N
Fcsp3 0.8076923076923077
Logs -6.061
Rotatable Bond Count 12.0
Logd 4.457
Compound Name (-)-aculeatin A
Prediction Hob Swissadme 0.0
Exact Mass 418.308
Formal Charge 0.0
Monoisotopic Mass 418.308
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 418.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -6.223531600000001
Inchi InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24+,26-/m0/s1
Smiles CCCCCCCCCCCCC[C@@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Aromaticum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Amomum Compactum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Amomum Dealbatum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Amomum Kepulaga (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Amomum Kravanh (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Amomum Krervanh (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Amomum Longiligulare (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Amomum Melegueta (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Amomum Muricarpum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Amomum Neoaurantiacum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Amomum Reticulatum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Amomum Subulatum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Amomum Sulcatum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Amomum Testaceum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Amomum Villosum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Amomum Xanthioides (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Amomum Zambesiacum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Amomum Zingiber (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Elaichi Amomum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Reference:
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