Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0X1YN)
DIG Name
Delfen
Synonyms    Click to Show/Hide the Synonyms of This DIG
Nonoxynol-9; Nonoxynol 9; Delfen; 14409-72-4; NONOXINOL 9; 26571-11-9; Nonoxynol, n=9; PEG-9 Nonyl phenyl ether; Tergitol NP9; Nonaethylene glycol nonylphenyl ether; Nonylphenol octa(oxyethylene) ethanol; Tergitol NP-9; Nonaethylene glycol mono(nonylphenyl) ether; Polyoxyethylene (9) nonyl phenyl ether; 26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol; 26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol; CHEBI:53775; p-Nonylphenyl polyethylene glycol ether; N-9; 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]-ethoxy]ethoxy]ethoxy]ethoxy]ethanol; Staycept; HSDB 8094; C-Film; Tergitol TP-9; EINECS 247-816-5; K-Y plus nonoxynol-9; NONOXINOL-9; Spectrum2_001247; Spectrum3_001946; 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-; ALOSETRONHYDROCHLORIDE; CHEMBL1410; SCHEMBL36844; BSPBio_003546; SPECTRUM1505292; SPBio_001154; Dowfax 9N9, Neutronyx 611; CO-630SP; KBio3_002833; DTXSID00858720; HMS2093O22; Pharmakon1600-01505292; ZINC8214629; ANW-42093; BDBM50442874; CCG-39124; NSC758941; AKOS015910808; DB06804; NSC-758941; NCGC00095907-02; NCGC00095907-03; 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol; N 9; SBI-0206761.P001; AB01563056_01; Q420039; SR-05000001885; J-016227; Q-201490; SR-05000001885-1; BRD-K88625236-001-01-8; 1-(4-nonylphenyl)-1,4,7,10,13,16,19,22,25-nonaoxaheptacosan-27-ol; N9
DIG Function
Emulsifying agent; Surfactant
PubChem CID
72385
Formula
C33H60O10
Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI
1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3
InChIKey
FBWNMEQMRUMQSO-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=72385"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 616.8 Topological Polar Surface Area 103
XlogP 4.6 Complexity 520
Heavy Atom Count 43 Rotatable Bond Count 35
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 10
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: S1P receptor 1 (S1PR1) 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 = 33 nM (estimated based on the structural similarity with CHEMBL228137 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.894736842
                    Tested Species Homo sapiens (Human)
                    UniProt ID S1PR1_HUMAN
            DBT Name: S1P receptor 4 (S1PR4) 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 = 440000 nM (estimated based on the structural similarity with CHEMBL228137 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.894736842
                    Tested Species Homo sapiens (Human)
                    UniProt ID S1PR4_HUMAN
      Cell line (CELL)
            DBT Name: Cervical cancer HeLa cells (HeLa) 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 = 52700 nM (estimated based on the structural similarity with CHEMBL3792763 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0030
References
1 Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. Bioorg Med Chem. 2007 Jan 15; 15(2):663-77.
2 Role of disulfide linkage in action of bis(dialkylaminethiocarbonyl)disulfides as potent double-Edged microbicidal spermicide: Design, synthesis and biology. Eur J Med Chem. 2016 Jun 10; 115:275-90.

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