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3-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

PubChem CID: 129369931

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Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 698.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 3-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 1.0
Xlogp 0.6
Molecular Formula C22H22O10
Prediction Swissadme 0.0
Inchi Key WACBUPFEGWUGPB-VOFPXKNKSA-N
Fcsp3 0.3181818181818182
Logs -3.745
Rotatable Bond Count 5.0
Logd 1.391
Compound Name 3-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 446.121
Formal Charge 0.0
Monoisotopic Mass 446.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 446.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.5532296000000008
Inchi InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22+/m1/s1
Smiles COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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