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1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-2-methyl-

PubChem CID: 11566620

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Compound Synonyms CHEMBL456751, 17004-75-0, 1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-2-methyl-, Compound NP-023002, DTXSID501225064, BDBM50269661, AKOS040735588, 1-(2-Methylpropanoyl)-phloroglucinol-glucopyranoside, 1-(2-Methylpropanoyl)phloroglucinol glucopyranoside, 1-[2-(beta-d-glucopyranosyloxy)-4,6-dihydroxyphenyl]-2-methyl-1-propanone
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 457.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P05979
Iupac Name 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C16H22O9
Prediction Swissadme 0.0
Inchi Key PSBKCHXAPMSDFN-LMXXTMHSSA-N
Fcsp3 0.5625
Logs -1.447
Rotatable Bond Count 5.0
Logd 0.042
Compound Name 1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-2-methyl-
Prediction Hob Swissadme 0.0
Exact Mass 358.126
Formal Charge 0.0
Monoisotopic Mass 358.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 358.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -1.9597266000000002
Inchi InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3/t10-,13-,14+,15-,16-/m1/s1
Smiles CC(C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0