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- ChemComp-23Y: (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 23Y
NameName: (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl
Synonyms: POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE

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Chemical information

Composition
Formula: C34H32O11 / Number of atoms: 77 / Formula weight: 616.611 / Formal charge: 0
Others

2m9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 23Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2M9R
History
Create componentAug 27, 2013
Initial releaseSep 11, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O(c4cc5OC(c1ccc(O)cc1)C(c2cc(O)cc(O)c2)c5c(\C=C\c3ccc(O)cc3)c4)C6OC(C(O)C(O)C6O)CO
CACTVS 3.385OC[CH]1O[CH](Oc2cc3O[CH]([CH](c4cc(O)cc(O)c4)c3c(C=Cc5ccc(O)cc5)c2)c6ccc(O)cc6)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1/C=C/c2cc(cc3c2[C@@H]([C@H](O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1

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InChIKey

InChI 1.03NHYFNLFVNSLRES-YNVKLIFMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6(2S,3R,4S,5S,6R)-2-[[(2S,3S)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 2 items

PDB-2m9r:
3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside

PDB-2m9s:
3D NMR structure of a complex between the amyloid beta peptide (1-40) and the polyphenol epsilon-viniferin glucoside

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