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[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

PubChem CID: 90654760

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Compound Synonyms CHEMBL3236510, BDBM50004198
Topological Polar Surface Area 320.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 54.0
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P34913
Iupac Name [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Target Id NPT862
Xlogp 3.1
Molecular Formula C35H28O19
Prediction Swissadme 0.0
Inchi Key XIJNRDKMQMEBGV-FGQFUJKUSA-N
Fcsp3 0.1714285714285714
Logs -4.603
Rotatable Bond Count 10.0
Logd 0.889
Compound Name [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 752.122
Formal Charge 0.0
Monoisotopic Mass 752.122
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 752.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.7858617037037074
Inchi InChI=1S/C35H28O19/c36-11-23-27(46)30(52-33(48)13-5-18(40)25(44)19(41)6-13)32(53-34(49)14-7-20(42)26(45)21(43)8-14)35(51-23)54-31-28(47)24-17(39)9-16(38)10-22(24)50-29(31)12-1-3-15(37)4-2-12/h1-10,23,27,30,32,35-46H,11H2/t23-,27-,30+,32-,35+/m1/s1
Smiles C1=CC(=CC=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)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0