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2''-O-Galloylquercitrin

PubChem CID: 10031482

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Compound Synonyms 2''-O-Galloylquercitrin, 80229-08-9, [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate, CHEMBL3236511, MEGxp0_001105, SCHEMBL15773514, ACon1_001050, DTXSID701345785, HY-N8844, BDBM50004201, AKOS040761014, FS-8172, DA-69821, CS-0149162, (2S,3R,4R,5R,6S)-2-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate, (2S,3R,4R,5R,6S)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-3-YL]OXY}-4,5-DIHYDROXY-6-METHYLOXAN-3-YL 3,4,5-TRIHYDROXYBENZOATE
Topological Polar Surface Area 253.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P34913, O15056, O43426
Iupac Name [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Target Id NPT862
Xlogp 2.0
Molecular Formula C28H24O15
Prediction Swissadme 0.0
Inchi Key KTTNFIOZYNBKEY-YIOJSCHVSA-N
Fcsp3 0.2142857142857142
Logs -5.003
Rotatable Bond Count 6.0
Logd 0.828
Compound Name 2''-O-Galloylquercitrin
Prediction Hob Swissadme 0.0
Exact Mass 600.112
Formal Charge 0.0
Monoisotopic Mass 600.112
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 600.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.459111651162794
Inchi InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0