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Sakuranin

PubChem CID: 73607

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Compound Synonyms SAKURANIN, 529-39-5, NSC 407308, 59YX7QWM4S, NSC407308, CHEBI:81054, UNII-59YX7QWM4S, NSC-407308, (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, (S)-5-(beta-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, SAKURANETIN, 5-.BETA.-D-GLUCOPYRANOSIDE, 4H-1-Benzopyran-4-one, 5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (2S)-, (S)-5-beta-D-glucopyranosyloxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one, (2S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside, (2S)-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-4H-1-BENZOPYRAN-4-ONE, (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, CHEMBL495847, DTXSID20967363, 4H-1-Benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (S)-, SAKURANETIN, 5-BETA-D-GLUCOPYRANOSIDE, C17391, Q3388148, (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one, (2S)-5-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-4H-1-BENZOPYRAN-4-ONE, (S)-2-(4-hydroxyphenyl)-7-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one, 4H-1-BENZOPYRAN-4-ONE, 5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-, (S)-, 4H-1-BENZOPYRAN-4-ONE, 5-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-, (2S)-
Prediction Swissadme 0.0
Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 5.0
Inchi Key NEPMMBQHELYZIW-YMTXFHFDSA-N
Fcsp3 0.4090909090909091
Rotatable Bond Count 5.0
Heavy Atom Count 32.0
Compound Name Sakuranin
Prediction Hob Swissadme 0.0
Exact Mass 448.137
Formal Charge 0.0
Monoisotopic Mass 448.137
Isotope Atom Count 0.0
Molecular Complexity 638.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 448.4
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 6.0
Iupac Name (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -2.8386288000000004
Inchi InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
Smiles COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Xlogp 0.4
Defined Bond Stereocenter Count 0.0
Molecular Formula C22H24O10