Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E00ONP)
DIG Name
Ethyl isovalerate
Synonyms    Click to Show/Hide the Synonyms of This DIG
ETHYL ISOVALERATE; 108-64-5; Ethyl 3-methylbutanoate; Ethyl 3-methylbutyrate; Ethyl isopentanoate; Ethylisovalerate; Butanoic acid, 3-methyl-, ethyl ester; Isovaleric acid, ethyl ester; Ethyl beta-methylbutyrate; Ethyl isovalerianate; 3-Methylbutyric acid ethyl ester; 3-Methylbutanoic acid ethyl ester; Butyric acid, 3-methyl-, ethyl ester; Ethyl iso-pentanoate; UNII-9ZZ5597636; ethyl 3-methyl-butanoate; MFCD00009203; Isovaleric Acid Ethyl Ester; CHEBI:31571; Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI); WE(2:0/4:0(3Me)); Ethyl isovalerate, 99%; 9ZZ5597636; Ethyl isovalerate (natural); FEMA No. 2463; CCRIS 1345; NSC 8869; EINECS 203-602-3; BRN 1744677; AI3-21996; ethyl iso-valerate; Nat. Ethyl Isovalerate; ACMC-1BQVM; Ethyl isovalerate, 98%; DSSTox_CID_27057; DSSTox_RID_82074; DSSTox_GSID_47057; SCHEMBL27828; Isopentanoic acid ethyl ester; NATURAL ETHYL ISOVALERATE; CHEMBL3183097; DTXSID3047057; FEMA 2463; PPXUHEORWJQRHJ-UHFFFAOYSA-; NSC8869; 3-methyl-butyric acid ethyl ester; (CH3)2CHCH2C(O)OC2H5; WLN: 2OV1Y1 & 1; ZINC388077; 3-Methyl-butanoic acid ethyl ester; NSC-8869; Tox21_301194; 7792AF; ANW-15965; LMFA07010511; SBB061114; Ethyl isovalerate, analytical standard; AKOS008947869; MCULE-1409113611; Ethyl isovalerate, >=98%, FCC, FG; NCGC00248327-01; NCGC00255092-01; CAS-108-64-5; LS-13340; Ethyl isovalerate, purum, >=97.0% (GC); FT-0626198; FT-0627532; I0194; ST51047176; C12290; Ethyl isovalerate, natural, >=98%, FCC, FG; J-002174; Q2815995; F1905-7028
DIG Function
Flavoring agent
PubChem CID
7945
Formula
C7H14O2
Canonical SMILES
CCOC(=O)CC(C)C
InChI
1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKey
PPXUHEORWJQRHJ-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=7945"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 130.18 Topological Polar Surface Area 26.3
XlogP 1.7 Complexity 86.9
Heavy Atom Count 9 Rotatable Bond Count 4
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Lansoprazole
 API Info
Duodenal ulcer [ICD-11: DA63]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            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 IC50 = 35000 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID LOX5_HUMAN
      Transmembrane channel/porin (TC/P)
            DBT Name: Gamma-aminobutyric acid receptor (GABRA) 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 = 2280 nM (estimated based on the structural similarity with CHEMBL285171 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.756756757
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID GBRA1_RAT ; GBRA2_RAT ; GBRA3_RAT ; GBRA4_RAT ; GBRA5_RAT ; GBRA6_RAT ; GBRB1_RAT ; GBRB2_RAT ; GBRB3_RAT ; GBRD_RAT ; GBRE_RAT ; GBRG1_RAT ; GBRG2_RAT ; GBRG3_RAT ; GBRP_RAT ; Q91ZM7_RAT
            DBT Name: Wasabi receptor (TRPA1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 8511.38 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TRPA1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 61000 nM (tested by experiment) [4]
                    Tested Species Mus musculus (Mouse)
                    UniProt ID TRPA1_MOUSE
            DBT Name: Transient receptor potential p8 (TRPM8) 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 > 500000 nM (tested by experiment) [5]
                    Tested Species Mus musculus (Mouse)
                    UniProt ID TRPM8_MOUSE
References
1 FDA label for approved lansoprazole from the official website of the U.S. Food and Drug Administration.
2 5-Lipoxygenase as a drug target: A review on trends in inhibitors structural design, SAR and mechanism based approach. Bioorg Med Chem. 2019 Sep 1; 27(17):3745-3759.
3 Alpha-spirocyclopentyl- and alpha-spirocyclopropyl-gamma-butyrolactones: conformationally constrained derivatives of anticonvulsant and convulsant alpha,alpha-disubstituted gamma-butyrolactones. J Med Chem. 1994 Jan 21; 37(2):275-86.
4 N-Cinnamoylanthranilates as human TRPA1 modulators: Structure-activity relationships and channel binding sites. Eur J Med Chem. 2019 May 15; 170:141-156.
5 Activation and inhibition of thermosensitive TRP channels by voacangine, an alkaloid present in Voacanga africana, an African tree. J Nat Prod. 2014 Feb 28; 77(2):285-97.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.