DICL_CP_0323509 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0323509

PubChem CID

10168

Molecular Formula

C₁₅H₈O₆

Molecular Weight

284.223 g/mol

Synonyms/Alias

[Rhein; 478-43-3; Monorhein; Rhubarb Yellow; Cassic acid; Rheic acid; 4;5-dihydroxy-9;10-dioxo-9;10-dihydroanthracene-2-carboxylic acid; 4;5-Dihydroxyanthraqui-2-carboxylic acid; 1;8-Dihydroxy-3-carbo...[Rhein; 478-43-3; Monorhein; Rhubarb Yellow; Cassic acid; Rheic acid; 4;5-dihydroxy-9;10-dioxo-9;10-dihydroanthracene-2-carboxylic acid; 4;5-Dihydroxyanthraqui-2-carboxylic acid; 1;8-Dihydroxy-3-carboxyanthraqui; Chrysazin-3-carboxylic acid; 1;8-Dihydroxyanthraqui-3-carboxylic acid; NSC 38629; 4;5-dihydroxy-9;10-dioxoanthracene-2-carboxylic acid; 9;10-Dihydro-4;5-dihydroxy-9;10-dioxo-2-anthracenecarboxylic acid; 2-Anthracenecarboxylic acid; 9;10-dihydro-4;5-dihydroxy-9;10-dioxo-; MFCD00009618; Rhein (1;8-dihydroxy-3-carboxyl anthraqui); YM64C2P6UX; MLS000069639; CHEBI:8825; 2-Anthroic acid; 9;10-dihydro-4;5-dihydroxy-9;10-dioxo-; 4;5-Dihydroxy-2-anthraquicarboxylic acid; DTXSID4026000; 4;5-DiOH-anthraqui-2-COOH; 9;10-Dihydro-4;5-dihydroxy-9;10-dioxoanthracene-2-carboxylic acid; NSC-38629; SMR000058210; Rheinic acid; dipropionyl rhein; 1;8-DIHYDROXY-3-CARBOXYL ANTHRAQUI; 9;10-Dihydro-4;5-dihydroxy-9;10-dioxo-2-anthroic acid; Parietic acid; C15H8O6; Rhein(Monorhein); CCRIS 5129; EINECS 207-521-4; UNII-YM64C2P6UX; BRN 2222155; RHN; Rhein;(S); Rhein; Rhubarb Yellow; Rhein; technical grade; 4ie7; ST057726; regid855879; RHEIN [MI]; Rhein; analytical standard; 1;8-dihydroxy-3-carboxyl-9;10-anthraqui; SCHEMBL25253; US9238626; Rhein; 4-10-00-04088 (Beilstein Handbook Reference); cid_10168; MLS006011744; CHEMBL418068; DTXCID606000; MEGxp0_001866; 4;5-dihydroxy-9;10-dioxo-anthracene-2-carboxylic acid; ACon1_000217; BDBM32021; BCP28202; HY-N0105; NSC38629; Tox21_201098; 4;5-Dihydroxy-9;10-dioxo-9;10-dihydroanthracene-2-carboxylicacid; BBL009695; LMPK13040015; s2400; STL141046; AKOS005259272; AC-7978; CS-5239; DB13174; NCGC00018199-01; NCGC00018199-02; NCGC00018199-03; NCGC00018199-04; NCGC00018199-05; NCGC00018199-06; NCGC00018199-07; NCGC00023342-03; NCGC00023342-04; NCGC00258650-01; AM807834; AS-11635; CAS-478-43-3; SY051290; DB-014981; D3986; NS00015851; 4; 5-Dihydroxyanthraqui-2-carboxylic acid; 2-Anthraquicarboxylic acid; 4;5-dihydroxy-; EN300-303248; DIHYDROXY-3-CARBOXYLANTHRAQUI; 1;8-; A827360; Q720356; Q-100512; 4;5-dihydroxy-9;10-dioxo-2-anthracenecarboxylic acid; 4;5-dihydroxy-9;10-dioxoanthracene-2-carboxylicacid; BRD-K27335680-001-01-9; 2-Anthroic acid;10-dihydro-4;5-dihydroxy-9;10-dioxo-; 4;5-dihydroxy-9;10-diketo-anthracene-2-carboxylic acid; 2-Anthracenecarboxylic acid;10-dihydro-4;5-dihydroxy-9;10-dioxo-; 4;5-Dihydroxy-9;10-dioxo-9;10-dihydro-2-anthracenecarboxylic acid; 4;5-bis(oxidanyl)-9;10-bis(oxidanylidene)anthracene-2-carboxylic acid; 4;5-Dihydroxy-9;10-dioxo-9;10-dihydro-2-anthracenecarboxylic acid #; 9;10-Dihydro-4;5-dihydroxy-9;10-dioxo-2-anthracene carboxylic acid; 9;10-Dihydro-4;5-dihydroxy-9;10-dioxo-2-anthracenecarboxylic acid; 9CI]

InChI Key

FCDLCPWAQCPTKC-UHFFFAOYSA-N

InChI

InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

IUPAC Name

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

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

29 31 0 0 0 0 0 0 0 0999 V2000
-4.1924 -1.3778 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 -1.8667 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 -0.990...

Download SDF File (2510 bytes)

Experimental Data

Activity Data

Target Ion Channel

Cystic fibrosis transmembrane conductance regulator (Chloride channel)

Uniprot Accession Number

P34158

Function

Agonist

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 73000 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

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

DOI

10.1038/aps.2011.46

URL

N/A (Not available)

PMID

21602836

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.5714

Complexity

70.0379

TPSA (Å²)

111.9

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties