Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0Q3SU)
DIG Name
Cis-vanillin 2,3-butanediol acetal
Synonyms    Click to Show/Hide the Synonyms of This DIG
UNII-S78Z7NJ6E3; Vanillin 2,3-butanediol acetal, cis-; S78Z7NJ6E3; cis-vanillin 2,3-butanediol acetal; 316811-68-4; Vanillin butan-2,3-diol acetal, cis-; Vanillin butane-2,3-diol acetal, cis-; Vanillin erythro-butan-2,3-diol acetal; FEMA No. 4023, (4R,5S)-; DTXSID00185568; 4-((4S,5R)-4,5-Dimethyl-1,3-dioxolan-2-yl)-2-methoxy-phenol; (+-)-4-((4S,5R)-4,5-Dimethyl-1,3-dioxolan-2-yl)-2-methoxy-phenol; Phenol, 4-((4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxy-, rel-; Phenol, 4-((2alpha,4alpha,5alpha)-4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxy-; Q27288767; UNII-4KH462EVTJ component JZJHVHUFPUYAJF-ITGSWZIZSA-N
DIG Function
Flavoring agent
PubChem CID
71587693
Formula
C12H16O4
Canonical SMILES
C[C@@H]1[C@@H](OC(O1)C2=CC(=C(C=C2)O)OC)C
InChI
1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3/t7-,8+,12?
InChIKey
JZJHVHUFPUYAJF-ITGSWZIZSA-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=71587693"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 224.25 Topological Polar Surface Area 47.9
XlogP 1.8 Complexity 223
Heavy Atom Count 16 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 12 Respiratory system disease Click to Show/Hide
Clarithromycin
 API Info
Pneumocystis pneumonia [ICD-11: CA40]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Leukemia RAW264.7 cells (RAW264.7) 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 = 29200 nM (estimated based on the structural similarity with CHEMBL4474585 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.928571429
                    Tested Species Mus musculus (Mouse)
                    Cellosaurus ID CVCL_0493
References
1 FDA label for approved clarithromycin from the official website of the U.S. Food and Drug Administration.
2 Anti-inflammatory Ellagitannins from Cleidion brevipetiolatum for the Treatment of Rheumatoid Arthritis. J Nat Prod. 2019 Sep 27; 82(9):2409-2418.

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