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Picein

PubChem CID: 92123

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Compound Synonyms Picein, 530-14-3, L-picein, Ameliaroside, Salicinerein, Salinigrin, Piceoside, 4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE, p-Hydroxyacetophenone-D-glucoside, Piccin, 4-Acetylphenyl-b-D-glucopyranoside, UNII-2H3ACT49CQ, 2H3ACT49CQ, 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone, EINECS 208-473-7, PICEIN [MI], CHEBI:8199, 1192351-89-5, p-Acetylphenyl-.beta.-D-glucoside, 4-ACETYLPHENYL .BETA.-D-GLUCOPYRANOSIDE, Ethanone, 1-[4-(.beta.-D-glucopyranosyloxy)phenyl]-, ETHANONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, 1-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethanone, 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone, 4-Acetylphenyl, A-D-Glucopyranoside, 1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone, 1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxyphenyl)ethanone, MFCD00016916, Picein, analytical standard, 1-[4-(beta-D-Glucopyranosyloxy)phenyl]ethanone, MLS002472970, SCHEMBL467772, Ethanone, 1-(4-(beta-D-glucopyranosyloxy)phenyl)-, p-Acetylphenyl-beta-D-glucoside, CHEMBL1512620, beta-Glucopyrane-4-oxyacetophenone, DTXSID201031535, HMS2192O04, 4-Acetylphenyl b-D-Glucopyranoside, 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one, 4-Acetylphenyl ?-D-Glucopyranoside, 4-Acetylphenyl-?-D-glucopyranoside, HY-N8698, AKOS027446727, 4-Acetylphenyl beta -D-Glucopyranoside, FS-6834, MA04949, NCGC00247461-01, NCGC00247461-02, SMR001397077, CS-0148944, NS00042936, G77433, 1-(4-(beta-D-Glucopyranosyloxy)phenyl)ethan-1-one, Q7190609, Picein, Ameliaroside, Piceoside, p-Hydroxyacetophenone-D-glucoside, Salinigrin, 1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)ethanone, 1194723-63-1, 208-473-7
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2)CC1
Deep Smiles OC[C@H]O[C@@H]Occcccc6))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 21.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 353.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id O00167, P83916, O75496
Iupac Name 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -0.7
Gsk 4 400 Rule True
Molecular Formula C14H18O7
Scaffold Graph Node Bond Level c1ccc(OC2CCCCO2)cc1
Prediction Swissadme 1.0
Inchi Key GOZCEKPKECLKNO-RKQHYHRCSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -1.431
Rotatable Bond Count 4.0
Logd -0.154
Synonyms picein, salinigrin
Esol Class Very soluble
Functional Groups CO, cC(C)=O, cO[C@@H](C)OC
Compound Name Picein
Prediction Hob Swissadme 1.0
Exact Mass 298.105
Formal Charge 0.0
Monoisotopic Mass 298.105
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 298.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.2084327714285714
Inchi InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Smiles CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0
Egan Rule True