Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0VT1H)
DIG Name
Monostearyl citrate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Stearyl citrate; 1-stearyl estercitric acid; 1337-33-3; Citric acid, octadecyl ester; 67939-31-5; 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, octadecyl ester; Octadecyl citrate; Citric acid, 1-stearyl ester; Octadecyl 2-hydroxy-1,2,3-propanetricarboxylate; monostearyl citrate; SCHEMBL42510; CHEBI:168459; 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-octadecyl ester; Q27277033; 2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid; 2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid
DIG Function
Emollient
PubChem CID
11612014
Formula
C24H44O7
Canonical SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29)
InChIKey
REVZBRXEBPWDRA-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=11612014"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 444.6 Topological Polar Surface Area 121
XlogP 7.1 Complexity 492
Heavy Atom Count 31 Rotatable Bond Count 23
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 7
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: Squalene synthase (FDFT1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 9000 nM (estimated based on the structural similarity with CHEMBL78764 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.835820896
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID FDFT_RAT
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Hsp60-Hsp10 complex (HSPD1-HSPE1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 4000 nM (estimated based on the structural similarity with CHEMBL78764 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.835820896
                    Tested Species Homo sapiens (Human)
                    UniProt ID CH60_HUMAN ; CH10_HUMAN
References
1 Isolation, structure determination and squalene synthase activity of L-731,120 and L-731,128, alkyl citrate analogs of zaragozic acids A and B. Bioorg Med Chem Lett. (1995) 5:2403-2408.
2 HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules. Bioorg Med Chem Lett. 2019 May 1; 29(9):1106-1112.

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