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2-C-(5-Hydroxy-8-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-YL)-D-glucuronic acid

PubChem CID: 29927693

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Compound Synonyms 1279029-23-0, AKOS015965557, AC-20339, AC-34267, 2-C-(5-HYDROXY-8-METHOXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL)-D-GLUCURONIC ACID, (2S,3S,4S,5R)-2,3,4,5-Tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)-6-oxohexanoic acid
Topological Polar Surface Area 191.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 776.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid
Prediction Hob 0.0
Xlogp -0.3
Molecular Formula C22H20O11
Prediction Swissadme 0.0
Inchi Key OBVZFHXNNMIIRJ-HBCLNWRISA-N
Fcsp3 0.2272727272727272
Logs -2.42
Rotatable Bond Count 8.0
Logd 0.192
Compound Name 2-C-(5-Hydroxy-8-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-YL)-D-glucuronic acid
Prediction Hob Swissadme 0.0
Exact Mass 460.101
Formal Charge 0.0
Monoisotopic Mass 460.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 460.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -1.8574120787878794
Inchi InChI=1S/C22H20O11/c1-32-18-11(22(31,9-23)20(28)16(26)17(27)21(29)30)7-12(24)15-13(25)8-14(33-19(15)18)10-5-3-2-4-6-10/h2-9,16-17,20,24,26-28,31H,1H3,(H,29,30)/t16-,17+,20+,22-/m1/s1
Smiles COC1=C2C(=C(C=C1[C@](C=O)([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O)C(=O)C=C(O2)C3=CC=CC=C3
Nring 3.0
Defined Bond Stereocenter Count 0.0

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