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8-(2,3-Dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2(1H)-one

PubChem CID: 16219364

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Compound Synonyms 2520-38-9, 8-(2,3-Dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2(1H)-one, 8-(2,3-DIHYDROXY-3-METHOXYBUTOXY)-4-METHOXY-1-METHYLQUINOLIN-2-ONE, CHEMBL1257061, DTXSID70585157
Topological Polar Surface Area 88.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 467.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 8-(2,3-dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2-one
Nih Violation True
Prediction Hob 1.0
Xlogp 0.1
Is Pains False
Molecular Formula C16H21NO6
Prediction Swissadme 1.0
Inchi Key COMTYGQAMQKQCJ-UHFFFAOYSA-N
Fcsp3 0.4375
Rotatable Bond Count 6.0
Compound Name 8-(2,3-Dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2(1H)-one
Prediction Hob Swissadme 1.0
Exact Mass 323.137
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 323.137
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 323.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -2.835178130434783
Inchi InChI=1S/C16H21NO6/c1-16(20,22-4)13(18)9-23-11-7-5-6-10-12(21-3)8-14(19)17(2)15(10)11/h5-8,13,18,20H,9H2,1-4H3
Smiles CC(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)(O)OC
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Haplophyllum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients
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