Molecular Details
DICL_CP_0320507
- 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320507
PubChem CID
Molecular Formula
C15H10O5 Molecular Weight
270.24 g/mol
Synonyms/Alias
[Aloe-emodin; Aloe emodin; 481-72-1; Aloeemodin; Aloe-emodine; Rhabarberone; 1;8-dihydroxy-3-(hydroxymethyl)anthracene-9;10-dione; 3-Hydroxymethylchrysazine; 3-Hydroxymethylchrysazin; EMODINE; 1;8-Dih...
InChI Key
YDQWDHRMZQUTBA-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
IUPAC Name
1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
CAS Number
478-43-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 32 0 0 0 0 0 0 0 0999 V2000
4.1008 -1.7519 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -2.0997 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 -1.114...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 56000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
Not mention mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
Frt cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
1
logP
1.3655
Complexity
69.0014
TPSA (Ų)
94.83
H-Bond Donors
3
H-Bond Acceptors
5
Ring Count
3