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2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

PubChem CID: 21722017

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Compound Synonyms CHEMBL520637, SCHEMBL4226891
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 711.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C20H18O11
Prediction Swissadme 0.0
Inchi Key PZZRDJXEMZMZFD-VHICIVCISA-N
Fcsp3 0.25
Logs -4.584
Rotatable Bond Count 3.0
Logd 3.513
Compound Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 434.085
Formal Charge 0.0
Monoisotopic Mass 434.085
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 434.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.622424083870968
Inchi InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20+/m1/s1
Smiles C1[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)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0