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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)-
Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 638.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
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
Nih Violation True
Prediction Hob 1.0
Xlogp 0.4
Is Pains False
Molecular Formula C22H24O10
Prediction Swissadme 0.0
Inchi Key NEPMMBQHELYZIW-YMTXFHFDSA-N
Fcsp3 0.4090909090909091
Rotatable Bond Count 5.0
Compound Name Sakuranin
Prediction Hob Swissadme 0.0
Exact Mass 448.137
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 448.137
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
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
Defined Bond Stereocenter Count 0.0