Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0L9VB)
DIG Name
Gamma-decalactone
Synonyms    Click to Show/Hide the Synonyms of This DIG
gamma-Decalactone; 706-14-9; gamma-Decanolactone; 4-Decanolide; Decan-4-olide; 2(3H)-Furanone, 5-hexyldihydro-; 5-hexyloxolan-2-one; 5-hexyldihydrofuran-2(3H)-one; 5-Hexyldihydro-2(3H)-furanone; Decanolide-1,4; 2-Decalactone; 4-Hexyl-4-butanolide; 5-Hexyltetrahydro-2-furanone; gamma-N-Decalactone; .gamma.-Decalactone; Decanolactone; 4-Hexyl-gamma-butyrolactone; MFCD00005404; gamma-Hexyl-gamma-butyrolactone; gamma-N-Hexyl-gamma-butyrolactone; NSC 24248; NSC 26510; .gamma.-Decanolactone; .gamma.-N-Decalactone; .gamma.-Hexylbutyrolactone; 4-Hexyl-.gamma.-butyrolactone; CHEMBL365740; Decanoic acid, .gamma.-lactone; .gamma.-Hexyl-.gamma.-butyrolactone; 4-Hydroxydecanoic acid gamma-lactone; Hydroxydecanoic acid .gamma.-lactone; .gamma.-N-Hexyl-.gamma.-butyrolactone; 4-Hydroxydecanoic acid, .gamma.-lactone; WLN: T5OVTJ E6; 2825-92-5; gamma-Decalactone (natural); Decanoic acid, gamma-lactone; FEMA No. 2360; Hydroxydecanoic acid gamma-lactone; Hydroxydecanoic acid, gamma-lactone; EINECS 211-892-8; 4-Hydroxydecanoic acid, gamma-lactone; 4-Hexyl-4-hydroxybutanoic acid lactone; BRN 0117547; Decanoic acid, 4-hydroxy-, gamma-lactone; 4-Hydroxydecanoic acid lactone; AI3-36026; 4-Decalactone; Gamma Decalactone; .gamma.-Decanolide; Nat. Gamma Decalactone; ACMC-20mb6v; 4-n-hexyl-4-butanolide; DSSTox_CID_2109; gamma-Decanolactone, 98%; gamma-n-hexyl butyrolactone; EC 211-892-8; Gamma-n-hexyl-butyrolactone; DSSTox_RID_76490; DSSTox_GSID_22109; 5-17-09-00093 (Beilstein Handbook Reference); 5-Hexyl-dihydro-furan-2-one; SCHEMBL113200; DTXSID4022109; CHEBI:145740; (.+/-.)-.gamma.-Decanolactone; 107797-27-3; HY-N7105; NSC24248; NSC26510; xi-5-Hexyldihydro-2(3H)-furanone; Tox21_301095; BBL027521; BDBM50167997; NSC-24248; NSC-26510; s5375; STL372952; 5-hexyl-3,4,5-trihydrofuran-2-one; AKOS015905260; CCG-266362; CS-W017696; MCULE-8274362783; gamma-Decalactone, >=98%, FCC, FG; NCGC00248286-01; NCGC00254995-01; AK114573; CAS-706-14-9; M517; SY015566; VS-08558; 2(3H)-Furanone, 5-hexyldihydro-, (S)-; Decanoic acid, 4-hydroxy-, .gamma.-lactone; FT-0626610; ST50330653; (+)-gamma-Decalactone natural, >=97%, FG; gamma-Decalactone, analytical reference material; Q423956; J-017021; W-104547
DIG Function
Flavoring agent
PubChem CID
12813
Formula
C10H18O2
Canonical SMILES
CCCCCCC1CCC(=O)O1
InChI
1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
InChIKey
IFYYFLINQYPWGJ-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=12813"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 170.25 Topological Polar Surface Area 26.3
XlogP 2.7 Complexity 143
Heavy Atom Count 12 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
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Cholesterol 25-hydroxylase (CYP1A2) 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 = 110000 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP1A2_HUMAN
References
1 FDA label for approved lansoprazole from the official website of the U.S. Food and Drug Administration.
2 Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors. J Med Chem. 2005 Jun 2; 48(11):3808-15.

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