hyperforin   Click here for help

GtoPdb Ligand ID: 2764

Comment: There is some ambiguity in the literature and online as to the exact structure of hyperforin. The structure shown here matches that on ChEBI as linked to above. The PubChem entry linked to above represents a different tautomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 71.44
Molecular weight 536.39
XLogP 9.45
No. Lipinski's rules broken 2
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Canonical SMILES CC(=CCCC1(C)C(CC=C(C)C)CC2(C(=O)C1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C
Isomeric SMILES CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C
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-/m0/s1
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 11079-53-1
GtoPdb PubChem SID 135652691
PubChem CID 441298
Search Google for chemical match using the InChIKey IWBJJCOKGLUQIZ-HQKKAZOISA-N
Search Google for chemicals with the same backbone IWBJJCOKGLUQIZ
SynPHARM 6467 (in complex with Pregnane X receptor)
UniChem Compound Search for chemical match using the InChIKey IWBJJCOKGLUQIZ-HQKKAZOISA-N
UniChem Connectivity Search for chemical match using the InChIKey IWBJJCOKGLUQIZ-HQKKAZOISA-N
Wikipedia Hyperforin