Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E01EBV)
DIG Name
Ethyl vanillin
Synonyms    Click to Show/Hide the Synonyms of This DIG
3-Ethoxy-4-hydroxybenzaldehyde; ETHYL VANILLIN; Ethylvanillin; 121-32-4; Bourbonal; Ethylprotal; Ethavan; Ethovan; Vanirom; Vanilal; Benzaldehyde, 3-ethoxy-4-hydroxy-; Quantrovanil; Vanillal; 4-Hydroxy-3-ethoxybenzaldehyde; Ethyl protal; Vanillin, ethyl-; Rhodiarome; Vanirome; 2-Ethoxy-4-formylphenol; Protocatechuic aldehyde ethyl ether; Ethylprotocatechuic aldehyde; 3-Ethoxyprotocatechualdehyde; Vanbeenol; ethyl-vanillin; Ethylprotocatechualdehyde-3-ethyl ether; 3-ETHOXY-4-HYDROXY-BENZALDEHYDE; UNII-YC9ST449YJ; NSC 1803; MFCD00006944; 3-ethoxy-4-hydroxy benzaldehyde; Ethyl vanillin (NF); Ethyl vanillin [NF]; YC9ST449YJ; CHEBI:48408; Protocatechuic aldehyde 3-ethyl ether; NCGC00091583-02; DSSTox_CID_1968; WLN: VHR DQ CO2; DSSTox_RID_76432; DSSTox_GSID_21968; Quantrovanil, Vanillal; 3-Ethoxy-4-hydroxybenzaldehyde, 97%; CAS-121-32-4; FEMA No. 2464; CCRIS 1346; HSDB 945; EINECS 204-464-7; BRN 1073761; Aethylvanillin; AI3-00786; Ethyl Vaniilin FCC; Ethyl vanillin, USAN?; Ethyl protocatechualdehyde; ACMC-209a9x; Ethoxy, Hydroxybenzaldehyde; EC 204-464-7; SCHEMBL30247; 3ethoxy-4-hydroxybenzaldehyde; MLS002454403; BIDD:ER0329; 3-ethoxyl-4-hydroxybenzaldhyde; 5-ethoxy-4-hydroxybenzaldehyde; CHEMBL508676; DTXSID5021968; FEMA 2464; 3-ethoxy-4-oxidanyl-benzaldehyde; NSC1803; 2-ETHOXY-4-FORMYL PHENOL; HMS2267D23; Ethyl vanillin, analytical standard; HY-B0940; NSC-1803; NSC67240; ZINC2567934; Tox21_113535; Tox21_202125; Tox21_302903; 3-Ethoxy-4-Hydroxybenzaldehyde,(S); ANW-17587; BBL023011; NSC-67240; s4568; SBB008268; STK353630; Ethyl vanillin, >=98%, FCC, FG; AKOS000119395; AM84355; CCG-213720; CS-4409; MCULE-6885277569; PS-4030; NCGC00091583-01; NCGC00091583-03; NCGC00091583-04; NCGC00256500-01; NCGC00259674-01; AC-10881; AK-47775; Ethyl proto-catechualdehyde-3-ethyl ether; I915; NCI60_001511; SMR001252229; SY011364; DB-061895; E0050; FT-0615625; ST45162590; T7347; D01086; 45191-EP2295424A1; 45191-EP2311821A1; 45191-EP2374783A1; 45191-EP2377841A1; AB00949623_05; A804713; Q416958; SR-01000865052; Q-200375; SR-01000865052-2; 3-Ethoxy-4-hydroxybenzaldehyde, ReagentPlus(R), 99%; F2190-0622; 3-Ethoxy-4-hydroxybenzaldehyde, Vetec(TM) reagent grade, 99%; Ethyl vanillin, United States Pharmacopeia (USP) Reference Standard; Ethyl vanillin, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Flavoring agent
PubChem CID
8467
Formula
C9H10O3
Canonical SMILES
CCOC1=C(C=CC(=C1)C=O)O
InChI
1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChIKey
CBOQJANXLMLOSS-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=8467"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 166.17 Topological Polar Surface Area 46.5
XlogP 1.6 Complexity 147
Heavy Atom Count 12 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 05 Endocrine/nutritional/metabolic disease Click to Show/Hide
Metyrapone
 API Info
Cushing syndrome [ICD-11: 5A70]
 [1]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Caffeine
 API Info
Orthostatic hypotension [ICD-11: BA21]
 [2]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Aldehyde dehydrogenase 5A1 (ALDH5A1) 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 = 15600 nM (estimated based on the structural similarity with CHEMBL13883 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.975806452
                    Tested Species Homo sapiens (Human)
                    UniProt ID SSDH_HUMAN
      Cell line (CELL)
            DBT Name: Lung cancer A-549 cells (A-549) 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 = 16.42 ug.mL-1 (estimated based on the structural similarity with CHEMBL13883 ) [4]
                    Structural Similarity Tanimoto coefficient = 0.975806452
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0023
            DBT Name: Breast cancer MCF7 cells (MCF7) 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 = 15.69 ug.mL-1 (estimated based on the structural similarity with CHEMBL13883 ) [4]
                    Structural Similarity Tanimoto coefficient = 0.975806452
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0031
References
1 FDA label for approved metyrapone from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved caffeine from the official website of the U.S. Food and Drug Administration.
3 Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives. Bioorg Med Chem Lett. 2006 Feb; 16(3):592-5.
4 Influenza A (H(1)N(1)) Antiviral and Cytotoxic Agents from Ferula assa-foetida. J Nat Prod. 2009 Sep; 72(9):1568-72.

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