Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E01TKQ)
DIG Name
Cis-3-hexenyl acetate
Synonyms    Click to Show/Hide the Synonyms of This DIG
cis-3-Hexenyl acetate; 3681-71-8; (Z)-3-HEXENYL ACETATE; (Z)-Hex-3-enyl acetate; (3Z)-3-Hexenyl acetate; (3Z)-hex-3-en-1-yl acetate; [(Z)-hex-3-enyl] acetate; cis-3-Hexenyl ethanoate; cis-3-Hexen-1-yl acetate; Leaf acetate; 3-Hexen-1-ol, acetate, (Z)-; cis-3-Hexenol acetate; 3Z-hexenyl acetate; 3-Hexenylacetate; (Z)-3-hexenol acetate; UNII-6INA6GC5I6; (Z)-3-Hexen-1-ol acetate; Acetic acid cis-3-hexenyl ester; 3(Z)-Hexenyl acetate; cis-hex-3-enyl acetate; 3-Hexenol acetate, cis; Hex-3(Z)-enyl acetate; cis-3-Hexenyl-1-Acetate; Z-Hex-3-en-1-yl acetate; 6INA6GC5I6; cis-3-Hexen-1-ol, acetate; (Z)-3-hexen-1-yl acetate; (Z)-3-Hexen-1-yl, acetate; CHEBI:61316; MFCD00036563; 3-hexenyl acetate; 1708-82-3; 3-Hexenyl acetate, (Z)-; FEMA No. 3171; EINECS 222-960-1; 3-Hexenyl acetate, cis-; cis-3-Hexen-1-yl acetate (natural); BRN 1721854; AI3-34392; 3-Hexen-1-ol, 1-acetate, (3Z)-; z3HAC; cis 3-Hexenyl acetate; 3-hexen-1-yl acetate; Cis 3 Hexenyl Acetate; fema 3171; EC 222-960-1; (3Z)-hex-3-enyl acetate; DSSTox_CID_21484; DSSTox_RID_79747; Acetate(Z)-3-Hexen-1-ol; DSSTox_GSID_41484; 3-02-00-00287 (Beilstein Handbook Reference); (3Z)-3-Hexenyl acetate #; SCHEMBL113309; Acetate(3Z)-3-Hexen-1-ol; (Z)-hex-3-en-1-yl acetate; cis-3-Hexenyl acetate, natural; CHEMBL2251454; DTXSID0041484; 1-Acetate(3Z)-3-Hexen-1-ol; ZINC5225119; Tox21_302290; LMFA07010181; NCGC00255643-01; CAS-3681-71-8; cis-3-Hexenyl acetate, analytical standard; A0888; X5954; cis-3-Hexenyl acetate, natural, >=95%, FG; C19757; Q1368869; cis-3-Hexenyl acetate, >=98%, stabilized, FCC, FG
DIG Function
Flavoring agent
PubChem CID
5363388
Formula
C8H14O2
Canonical SMILES
CC/C=C\\CCOC(=O)C
InChI
1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
InChIKey
NPFVOOAXDOBMCE-PLNGDYQASA-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=5363388"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 142.2 Topological Polar Surface Area 26.3
XlogP 1.9 Complexity 116
Heavy Atom Count 10 Rotatable Bond Count 5
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
      Transmembrane channel/porin (TC/P)
            DBT Name: Wasabi receptor (TRPA1) 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 = 13300 nM (estimated based on the structural similarity with CHEMBL2268549 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.755555556
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID TRPA1_RAT
References
1 FDA label for approved lansoprazole from the official website of the U.S. Food and Drug Administration.
2 Effect of acyclic monoterpene alcohols and their derivatives on TRP channels. Bioorg Med Chem Lett. 2014 Dec 1; 24(23):5507-11.

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