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Pratensein(1-)

PubChem CID: 25201808

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Compound Synonyms pratensein(1-), pratensin, 3'-hydroxybiochanin A(1-), 3'-hydroxy-biochanin A(1-), CHEBI:61323, 3',5-dihydroxy-4'-methoxyisoflavone-7-olate, 3',5,7-trihydroxy-4'-methoxyisoflavone(1-), Q27131030, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-5-olate, 5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate, 5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on-7-olate
Topological Polar Surface Area 99.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 462.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-5-olate
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C16H11O6-
Prediction Swissadme 0.0
Inchi Key FPIOBTBNRZPWJW-UHFFFAOYSA-M
Fcsp3 0.0625
Logs -3.574
Rotatable Bond Count 2.0
Logd 2.579
Compound Name Pratensein(1-)
Prediction Hob Swissadme 0.0
Exact Mass 299.056
Formal Charge -1.0
Monoisotopic Mass 299.056
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 299.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.2670814181818177
Inchi InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1
Smiles COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0