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Vicianin

PubChem CID: 656493

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Compound Synonyms Vicianin, R-VICIANIN, 155-57-7, C01870, (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile, AC1LCV2V, VICIANIN [MI], SCHEMBL17387703, CHEBI:166510, NS00094440, 6-o-alpha-l-arabinopyranosyl-beta-d-glucopyranoside, Q6609212, [mandelonitrile beta-vicianoside (6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside)], (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile, BENZENEACETONITRILE, .ALPHA.-((6-O-.ALPHA.-L-ARABINOPYRANOSYL-.BETA.-D- GLUCOPYRANOSYL)OXY)-, (R)-
Topological Polar Surface Area 182.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 593.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Prediction Hob 0.0
Xlogp -2.6
Molecular Formula C19H25NO10
Prediction Swissadme 0.0
Inchi Key YYYCJNDALLBNEG-GNRUMFBNSA-N
Fcsp3 0.631578947368421
Logs -1.493
Rotatable Bond Count 6.0
Logd -0.674
Compound Name Vicianin
Prediction Hob Swissadme 0.0
Exact Mass 427.148
Formal Charge 0.0
Monoisotopic Mass 427.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 427.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -0.572417200000001
Inchi InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
Smiles C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0