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2,5-Dimethoxy-sorgoleone

PubChem CID: 21668690

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Compound Synonyms 2,5-dimethoxy-sorgoleone, CHEMBL477128
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 620.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
Prediction Hob 0.0
Xlogp 6.4
Molecular Formula C23H32O4
Prediction Swissadme 0.0
Inchi Key ISZNSNPZAIWOAG-HZJYTTRNSA-N
Fcsp3 0.4782608695652174
Logs -3.41
Rotatable Bond Count 14.0
Logd 3.893
Compound Name 2,5-Dimethoxy-sorgoleone
Prediction Hob Swissadme 0.0
Exact Mass 372.23
Formal Charge 0.0
Monoisotopic Mass 372.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 372.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -5.226031
Inchi InChI=1S/C23H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h4,6-7,9-10,18H,1,5,8,11-17H2,2-3H3/b7-6-,10-9-
Smiles COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\C/C=C\CC=C)OC
Nring 1.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Cacalia Bicolor (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Caladium Bicolor (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Christisonia Bicolor (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Dichrocephala Bicolor (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Exacum Bicolor (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Gynura Bicolor (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Impatiens Bicolor (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Lespedeza Bicolor (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Limonium Bicolor (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Macaranga Bicolor (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Maharanga Bicolor (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rudbeckia Bicolor (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Sorghum Halepense (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Sorghum Vulgare (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Torenia Bicolor (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Tragia Bicolor (Plant) Rel Props:Reference:
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