Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0XP0L)
DIG Name
Octyl gallate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Octyl gallate; 1034-01-1; Octyl 3,4,5-trihydroxybenzoate; n-Octyl gallate; Progallin O; Stabilizer GA 8; n-Octylgallate; Gallic acid n-octyl ester; Gallic acid octyl ester; Gallic acid, octyl ester; BENZOIC ACID, 3,4,5-TRIHYDROXY-, OCTYL ESTER; Oktylester kyseliny gallove; GA 8 (VAN); NSC 97419; n-Octyl ester of 3,4,5-trihydroxybenzoic acid; UNII-079IIA2811; E311; CHEMBL277346; GA 8; CHEBI:83631; MFCD00002197; 079IIA2811; Oktylester kyseliny gallove [Czech]; EINECS 213-853-0; BRN 2132305; Gallic acid octyl; Gallic acid-octyl ester; 3,4,5-trihydroxybenzoic acid octyl ester; Gallic acid n-octyl-ester; DSSTox_CID_20713; DSSTox_RID_79561; DSSTox_GSID_40713; SCHEMBL36234; 4-10-00-02005 (Beilstein Handbook Reference); BIDD:ER0271; WLN: QR BQ CQ EVO8; ACMC-20987c; DTXSID4040713; Octyl 3,4,5-trihydroxybenzoate #; BCP15873; HY-N2011; NSC97419; ZINC1632635; Tox21_300272; ANW-14902; BDBM50240376; CO0032; NSC-97419; octyl 3,4,5-tris(oxidanyl)benzoate; SBB064243; AKOS009031297; CCG-267265; CM10962; MCULE-8649192489; NCGC00164126-01; NCGC00164126-02; NCGC00164126-03; NCGC00254030-01; AC-20128; AK114168; AS-10960; CAS-1034-01-1; 3,4,5-Trihydroxy-benzoic acid octyl ester; Benzoic acid,4,5-trihydroxy-, octyl ester; DB-110046; Octyl gallate, analytical reference material; CS-0018331; FT-0626598; G0206; n-Octyl ester of 3,5-trihydroxybenzoic acid; S9338; ST50826828; Octyl gallate, antioxidant, >=99.0% (HPLC); A800728; J-000952; Q2317929; Octyl gallate, European Pharmacopoeia (EP) Reference Standard; 65D
DIG Function
Antioxidant
PubChem CID
61253
Formula
C15H22O5
Canonical SMILES
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
InChIKey
NRPKURNSADTHLJ-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 282.33 Topological Polar Surface Area 87
XlogP 3.7 Complexity 269
Heavy Atom Count 20 Rotatable Bond Count 9
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Squalene monooxygenase (SQLE) 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 = 830 nM (tested by experiment) [1]
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID ERG1_RAT
      Nuclear receptor (NR)
            DBT Name: Estrogen receptor alpha (ESR1) 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 = 8740 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
References
1 Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug; 64(8):1010-4.
2 Disconnecting the Estrogen Receptor Binding Properties and Antimicrobial Properties of Parabens through 3,5-Substitution. ACS Med Chem Lett. 2017 Dec 15; 9(1):51-55.

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