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- ChemComp-HYF: 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HYF
NameName: 4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
Synonyms: HYPERFORIN
Commentantidepressant*YM

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Chemical information

Composition
Formula: C35H52O4 / Number of atoms: 91 / Formula weight: 536.785 / Formal charge: 0
Others

1m13

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYF / Model coordinates PDB-ID: 1M13
History
Create componentJun 25, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / SureChEMBL / 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 10.04O=C1C2(C(O)=C(C(=O)C1(CC(C\C=C(/C)C)C2(C)CC\C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(=O)C(C)C
CACTVS 3.341CC(C)C(=O)[C]12C(=C(CC=C(C)C)C(=O)[C](CC=C(C)C)(C[CH](CC=C(C)C)[C]1(C)CCC=C(C)C)C2=O)O
OpenEye OEToolkits 1.5.0CC(C)C(=O)C12C(=C(C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O
OpenEye OEToolkits 1.5.0CC(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O

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InChI

InChI 1.03InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33-,34-,35+/m1/s1

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InChIKey

InChI 1.03IWBJJCOKGLUQIZ-OJCNYLSASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
OpenEye OEToolkits 1.5.0(1S,2R,3R,5R)-8-hydroxy-2-methyl-3,5,7-tris(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-7-ene-6,9-dione

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PDB entries

Showing all 1 items

PDB-1m13:
Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort

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