Chemical Components in the PDB

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HYF : Summary

Code

HYF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C35 H52 O4

Formal charge

0

Molecular weight

536.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=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
SMILES CACTVS 3.341 CC(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
SMILES OpenEye OEToolkits 1.5.0 CC(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
Canonical SMILES CACTVS 3.341 CC(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
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(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

IUPAC InChI

InChI=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

IUPAC InChI key

IWBJJCOKGLUQIZ-OJCNYLSASA-N
HYF

wwPDB Information

Atom count

91 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-25

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned