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2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester

PubChem CID: 44577694

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Compound Synonyms 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester, CHEMBL469246, CHEBI:205095, methyl 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylate, 2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methylester
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 464.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylate
Nih Violation False
Prediction Hob 1.0
Xlogp 3.6
Is Pains False
Molecular Formula C16H12O6
Prediction Swissadme 0.0
Inchi Key APZXMGSEKPQHCA-UHFFFAOYSA-N
Fcsp3 0.125
Rotatable Bond Count 2.0
Compound Name 2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester
Prediction Hob Swissadme 0.0
Exact Mass 300.063
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 300.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 300.26
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.636158290909091
Inchi InChI=1S/C16H12O6/c1-7-6-10-12(13(14(7)18)16(20)21-2)15(19)11-8(17)4-3-5-9(11)22-10/h3-6,17-18H,1-2H3
Smiles CC1=CC2=C(C(=C1O)C(=O)OC)C(=O)C3=C(C=CC=C3O2)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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