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3-[2-[(1S,4aR,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

PubChem CID: 71576915

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Compound Synonyms CHEMBL2333385
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 566.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name 3-[2-[(1S,4aR,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C20H30O4
Prediction Swissadme 1.0
Inchi Key KKFRLYZLIKHVCA-NDLGOLERSA-N
Fcsp3 0.75
Logs -3.809
Rotatable Bond Count 4.0
Logd 3.333
Compound Name 3-[2-[(1S,4aR,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Prediction Hob Swissadme 1.0
Exact Mass 334.214
Formal Charge 0.0
Monoisotopic Mass 334.214
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 334.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.5207272000000005
Inchi InChI=1S/C20H30O4/c1-13-4-7-16-19(2,9-8-17(22)20(16,3)12-21)15(13)6-5-14-10-18(23)24-11-14/h10,15-17,21-22H,1,4-9,11-12H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)OC3)(C)CO)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Aculeatum (Plant) Rel Props:Reference:
  • 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:Source_db:npass_chem_all
  • 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:
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