Drug Information

General Information
Drug ID
DR00582
Drug Name
Hyperforin
Synonyms
(+)-Hyperforin; (1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione; (1R,5S,6R,7S)-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; CHEMBL1237210; CHEMBL501711; GTPL2764; HSDB 7646; Hyperforin, > Hyperforine; RM741E34FP; SCHEMBL15557965; SCHEMBL98723; Spectrum5_002025; UNII-RM741E34FP; hiperforina
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Formula
C35H52O4
Canonical SMILES
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=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/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
InChIKey
KGSZHKRKHXOAMG-HQKKAZOISA-N
CAS Number
CAS 11079-53-1
Pharmaceutical Properties Molecular Weight 536.8 Topological Polar Surface Area 71.4
Heavy Atom Count 39 Rotatable Bond Count 11
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
XLogP
9.6
PubChem CID
441298
PubChem SID
119525335 ,135069160 ,135652691 ,136920433 ,137129265 ,162222084 ,162249902 ,163512518 ,163687927 ,164811059 ,198951052 ,223740124 ,226474246 ,240497415 ,250133007 ,252467756 ,26756467 ,26758917 ,32961534 ,36885170 ,48334623 ,48407595 ,53789375 ,57269580 ,57403622 ,77566771 ,9810
ChEBI ID
ChEBI:5834
TTD Drug ID
D09VTJ

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