Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E03JRW)
DIG Name
Sorbitan trioleate
Synonyms    Click to Show/Hide the Synonyms of This DIG
[2-[(2R,3S,4R)-4-hydroxy-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate; SCHEMBL624724
DIG Function
Dispersing agent; Emulsifying agent; Solubilizing agent; Surfactant; Suspending agent; Vaccine adjuvant
PubChem CID
6435912
Formula
C60H108O8
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI
1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55?,59+,60-/m1/s1
InChIKey
PRXRUNOAOLTIEF-XDTJCZEISA-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=6435912"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 957.5 Topological Polar Surface Area 108
XlogP 21.5 Complexity 1230
Heavy Atom Count 68 Rotatable Bond Count 53
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: Protein kinase C theta (PKC-Q) 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 EC50 = 8670 nM (estimated based on the structural similarity with CHEMBL590047 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.901408451
                    Tested Species Homo sapiens (Human)
                    UniProt ID KPCT_HUMAN
References
1 Binding of curcumin and its long chain derivatives to the activator binding domain of novel protein kinase C. Bioorg Med Chem. 2010 Feb 15; 18(4):1591-8.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.