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Aspalathin

PubChem CID: 11282394

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Compound Synonyms Aspalathin, 6027-43-6, 3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one, CHEBI:79078, (1S)-1,5-anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol, 3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone, (1S)-1,5-anhydro-1-(3-(3-(3,4-dihydroxyphenyl)propanoyl)-2,4,6-trihydroxyphenyl)-D-glucitol, 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)phenyl)propan-1-one, 3'-glucosyl-2',3,4,4',6'-pentahydroxydihydrochalcone, SCHEMBL1933939, DTXSID90726949, VCPUQYKWJRESOC-VJXVFPJBSA-N, NSC791581, NSC-791581, XA166975, Aspalathin, primary pharmaceutical reference standard, 1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone, 3-(3,4-Dihydroxyphenyl)-1-(3-?-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone, 3-(3,4-Dihydroxyphenyl)-1-(3-b-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone, 3-(3,4-Dihydroxyphenyl)-1-(3-I2-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone, 3-(3,4-Dihydroxyphenyl)-3'-b-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone, 3-(3,4-dihydroxyphenyl)-3'-beta-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone, 3-(3,4-Dihydroxyphenyl)-3'-I2-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone, Aspalathin, 1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(3-ss-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-, Propiophenone, 3-(3,4-dihydroxyphenyl)-3'-ss-D-glucopyranosyl-2',4',6'-trihydroxy- (7CI,8CI), 3-(3,4-Dihydroxyphenyl)-1-(3-ss-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-p
Topological Polar Surface Area 208.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 633.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C21H24O11
Prediction Swissadme 0.0
Inchi Key VCPUQYKWJRESOC-VJXVFPJBSA-N
Fcsp3 0.3809523809523809
Logs -3.266
Rotatable Bond Count 6.0
Logd 2.849
Compound Name Aspalathin
Prediction Hob Swissadme 0.0
Exact Mass 452.132
Formal Charge 0.0
Monoisotopic Mass 452.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 452.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.4067544000000005
Inchi InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
Smiles C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0