Molecular Details
DICL_CP_0452527
- (1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0452527
PubChem CID
Molecular Formula
C30H34O13 Molecular Weight
602.589 g/mol
Synonyms/Alias
[PICROTOXIN; Cocculin; Cocculus; Oriental berry; Indian berry; Coques du levant; 124-87-8; Picrotoxinum; Picrotoxine; Picrotox; Coques du levant [French]; Caswell No. 663A; Picrotoxinin - picrotin; Pi...
InChI Key
VJKUPQSHOVKBCO-ZTYBEOBUSA-N
InChI
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(...
IUPAC Name
(1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CAS Number
124-87-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
43 51 0 0 0 0 0 0 0 0999 V2000
4.3124 0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -1...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor alpha-1/betab
Uniprot Accession Number
Function
Inhibitor
Species
Danio rerio (Zebrafish) (Brachydanio rerio)
IC50
IC50: 6400 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
−70 mV mV
Temperature
18 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
43
Rotatable Bonds
2
logP
-0.9292
Complexity
135.1474
TPSA (Ų)
190.95
H-Bond Donors
3
H-Bond Acceptors
13
Ring Count
10