Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E08BBO)
DIG Name
Ethyl vanillate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Ethyl vanillate; Ethyl 4-hydroxy-3-methoxybenzoate; 617-05-0; VANILLIC ACID, ETHYL ESTER; 4-Hydroxy-3-methoxybenzoic acid ethyl ester; Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester; UNII-V38JK4Z93O; 3-Methoxy-4-hydroxybenzoic acid, ethyl ester; m-Anisic acid, 4-hydroxy-, ethyl ester; MFCD00017269; V38JK4Z93O; CHEMBL4206971; ethylvanillate; NSC 8513; EINECS 210-503-9; BRN 2100025; Ethyl Vanilate; AI3-06151; ethyl 4-hydroxy-3-methoxy-benzoate; Vanillic acid ethyl; ACMC-1ATSK; Vanilic acid ethyl ester; Caffeoyl Efhylesfer,(S); Vanillic Acid Ethyl Ester; m-Anisic acid, ethyl ester; Vanilicacidethylester; 97%; WLN: 2OVR DQ CO1; 3-10-00-01413 (Beilstein Handbook Reference); SCHEMBL155638; DTXSID2060670; ethyl 4-hydoxy-3-methoxybenzoate; NSC8513; ethyl 3-methoxy-4-hydroxybenzoate; ZINC394800; ACT08390; HY-B1643; NSC-8513; ANW-33919; BDBM50450894; s3993; SBB005892; AKOS006227599; CCG-266551; MCULE-6276948791; VZ32232; AK-44000; AS-14750; M427; ST092357; SY015808; CS-0013594; FT-0618640; Ethyl vanillate, analytical reference material; Z-4339; W-105106; Q27291476
DIG Function
Flavoring agent
PubChem CID
12038
Formula
C10H12O4
Canonical SMILES
CCOC(=O)C1=CC(=C(C=C1)O)OC
InChI
1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChIKey
MWAYRGBWOVHDDZ-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=12038"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 196.2 Topological Polar Surface Area 55.8
XlogP 2.1 Complexity 193
Heavy Atom Count 14 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Estradiol 17-beta-dehydrogenase 2 (E2DH) 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 = 1280 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID DHB2_HUMAN
            DBT Name: Arachidonate 5-lipoxygenase (ALOX5) 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 Ki = 270 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID LOX5_HUMAN
      Hydrolase (HDase)
            DBT Name: Phosphodiesterase 4D (PDE4D) 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 Ki = 67 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE4D_HUMAN
References
1 Potential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17-Hydroxysteroid Dehydrogenase Type 2. J Nat Prod. 2017 Apr 28; 80(4):965-974.
2 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.

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