Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E03EMX)
DIG Name
Acetylated sucrose distearate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Acetylated sucrose distearate; UNII-XLW9XG1719; XLW9XG1719; 121684-92-2; Sucrose acetate distearate; DTXSID50153338; Acetylated sucrose distearate [INCI]; Q27293897; alpha-D-glucopyranoside, beta-d-fructofuranosyl, acetate dioctadecanoate
DIG Function
Emollient
PubChem CID
71587451
Formula
C32H62O15
Canonical SMILES
CCCCCCCCCCCCCCCCCC(=O)O.CC(=O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
InChI
1S/C18H36O2.C12H22O11.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;1-2(3)4/h2-17H2,1H3,(H,19,20);4-11,13-20H,1-3H2;1H3,(H,3,4)/t;4-,5-,6-,7-,8+,9-,10+,11-,12+;/m.1./s1
InChIKey
ZUKYXPQPFRQYKL-CKYSXYJCSA-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=71587451"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 686.8 Topological Polar Surface Area 264
XlogP N.A. Complexity 628
Heavy Atom Count 47 Rotatable Bond Count 21
Hydrogen Bond Donor Count 10 Hydrogen Bond Acceptor Count 15
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Nitroglycerin
 API Info
Acute coronary syndrome [ICD-11: BA4Z]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Lung cancer NCI-H460 cells (NCI-H460) 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 = 32000 nM (estimated based on the structural similarity with CHEMBL3589571 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.926470588
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0459
References
1 FDA label for approved nitroglycerin from the official website of the U.S. Food and Drug Administration.
2 Structure activity relationship study of Mezzettiasides natural products and their four new disaccharide analogues for anticancer/antibacterial activity. Medchemcomm. 2014 Aug; 5(8):1138-1142.

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