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2'-O-galloylhyperin

PubChem CID: 6453359

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Compound Synonyms 53209-27-1, 2'-O-galloylhyperin, 2''-Galloylhyperin, 2'-O-Galloylhyperin, 2''-O-Galloylhyperin, [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate, CHEMBL505880, 2-O'-Galloylhyperin, QUERCETIN 3-B-GALACTOSIDE-2'-O-GALLATE, 56552-82-0, (2S,3R,4S,5R,6R)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate, 2-O-Galloylhyperin, Quercetin 3-beta-galactoside-2''-gallate, MFCD07781428, Q-100605, 2 inverted exclamation mark+/--O-GALLOYLHYPERIN, Quercetin-3-O-(2'-galloyl)-beta-D-galactopyranoside, 2'-O-Galloylhyperin (Standard), HY-N0526R, 2'-O-GH, DTXSID50971993, CHEBI:190973, GLXC-15197, HY-N0526, BDBM50478869, AKOS040759059, MQ08115, AC-34477, DA-69820, CS-0009061, AA-504/20988009, AO-253/21223001, Quercetin 3-O-(2'-galloyl)-beta-D-galactopyranoside, (2S,3R,4S,5R,6R)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate, (2S,3R,4S,5R,6R)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-3-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL 3,4,5-TRIHYDROXYBENZOATE, 2''-O-Galloyl-hyperin, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl)oxy]-4H-1-benzopy ran-4-one, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 2-O-(3,4,5-trihydroxybenzoyl)hexopyranoside, Benzoic acid, 3,4,5-trihydroxy-, 2'-ester with 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyransyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
Topological Polar Surface Area 273.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q7ZJM1
Iupac Name [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 1.5
Molecular Formula C28H24O16
Prediction Swissadme 0.0
Inchi Key PXGWEUQZDRUMRE-UNZYZCBSSA-N
Fcsp3 0.2142857142857142
Logs -4.592
Rotatable Bond Count 7.0
Logd 0.347
Compound Name 2'-O-galloylhyperin
Prediction Hob Swissadme 0.0
Exact Mass 616.106
Formal Charge 0.0
Monoisotopic Mass 616.106
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 616.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.168700800000003
Inchi InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
Smiles C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0