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HYPOLAETIN 8-O-beta-D-GLUCURONIDE

PubChem CID: 14887605

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Compound Synonyms Hypolaetin 8-glucuronide, SNF5N3QC4V, Hypolaetin 8-o-glucuronide, 8-Hydroxyluteolin 8-glucuronide, Hypolaetin 8-O-beta-D-glucuronide, 56324-52-8, (2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl, UNII-SNF5N3QC4V, CHEMBL512433, HYPOLAETIN 8-O-.BETA.-D-GLUCURONIDE, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Topological Polar Surface Area 224.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 816.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C21H18O13
Prediction Swissadme 0.0
Inchi Key BVMDSEFJGKQBKJ-ZUGPOPFOSA-N
Fcsp3 0.238095238095238
Logs -4.223
Rotatable Bond Count 4.0
Logd 0.341
Compound Name HYPOLAETIN 8-O-beta-D-GLUCURONIDE
Prediction Hob Swissadme 0.0
Exact Mass 478.075
Formal Charge 0.0
Monoisotopic Mass 478.075
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 478.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.644379694117648
Inchi InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)17(18(13)32-12)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-24,26-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Smiles C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0