Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0U9NK)
DIG Name
Propyl gallate
Synonyms    Click to Show/Hide the Synonyms of This DIG
propyl gallate; 121-79-9; Propyl 3,4,5-trihydroxybenzoate; N-Propyl gallate; Tenox PG; Progallin P; Gallic acid, propyl ester; Nipagallin P; Gallic acid propyl ester; NIPA 49; Benzoic acid, 3,4,5-trihydroxy-, propyl ester; 3,4,5-Trihydroxybenzene-1-propylcarboxylate; n-Propyl 3,4,5-trihydroxybenzoate; 3,4,5-Trihydroxybenzoic acid propyl ester; Gallic acid n-propyl ester; Propylester kyseliny gallove; n-Propyl ester of 3,4,5-trihydroxybenzoic acid; FEMA No. 2947; NSC 2626; 3,4,5-Trihydroxybenzoic acid, propyl ester; NCI-C505888; 3,4,5-Trihydroxybenzoic acid n-propyl ester; UNII-8D4SNN7V92; Nipanox S 1; Propyl gallate (NF); Propyl gallate [NF]; Propyl gallate, 98%; MFCD00002196; CHEMBL7983; Gallic acid, n-propyl ester; E310; 8D4SNN7V92; CHEBI:10607; NSC2626; NSC-2626; NCGC00164234-01; DSSTox_CID_1201; DSSTox_RID_76009; DSSTox_GSID_21201; Gallate, Propyl; Pro gallin P; CAS-121-79-9; CCRIS 541; HSDB 591; n-Propyl-3,4,5-Trihydroxybenzoate; EINECS 204-498-2; Propylester kyseliny gallove [Czech]; Propyl galiate; AI3-17136; n-propyl-gallate; Sustane PG; n-Propyl gallate; ; Propylgallate,(S); Propyl Gallate FCC; Propyl gallate, powder; ACMC-209ahq; Gallic acid-propyl ester; 3,4,5-Trihydroxy-benzoic acid propyl ester; Oprea1_580415; SCHEMBL22630; CBDivE_013134; BIDD:ER0334; Propyl 3,5-trihydroxybenzoate; WLN: QR BQ CQ EVO3; INS NO.310; DTXSID5021201; FEMA 2947; n-Propyl 3,5-trihydroxybenzoate; Propyl gallate, >=98%, FCC; INS-310; NCI-C50588; BCP13340; HY-N0524; ZINC1532172; Tox21_113531; Tox21_202286; Tox21_300060; ANW-17868; BDBM50032154; CP0103; s5113; SBB060377; AKOS001603853; ANGC-121-79-9; 5-Methyl-4,5-dihydrothiazole-2-thiol; CCG-207932; DB12450; MCULE-2693876364; NCGC00164234-02; NCGC00164234-03; NCGC00164234-04; NCGC00254138-01; NCGC00259835-01; 3,5-Trihydroxybenzene-1-propylcarboxylate; 3,5-Trihydroxybenzoic acid, propyl ester; AC-11365; AK-94176; AS-11986; NCI60_002094; Propyl gallate, USP, 98.0-102.0%; DB-003766; Benzoic acid,4,5-trihydroxy-, propyl ester; CS-0009059; E-310; EU-0036319; FT-0626599; G0018; ST50307922; n-Propyl ester of 3,5-trihydroxybenzoic acid; A19435; C11155; D02382; J10100; M-5795; Propyl gallate, antioxidant, >=98.0% (HPLC); Q608726; SR-01000944710; Propyl gallate, for microscopy, >=98.0% (HPLC); Q-201634; SR-01000944710-1; EFFF5FFA-651C-4DE3-A25F-D807C65D5537; Propyl gallate, European Pharmacopoeia (EP) Reference Standard; Propyl gallate, United States Pharmacopeia (USP) Reference Standard; Propyl gallate, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Antimicrobial preservative; Antioxidant
PubChem CID
4947
Formula
C10H12O5
Canonical SMILES
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
InChIKey
ZTHYODDOHIVTJV-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=4947"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 212.2 Topological Polar Surface Area 87
XlogP 1.8 Complexity 206
Heavy Atom Count 15 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Escitalopram
 API Info
Major depressive disorder [ICD-11: 6A70]
 [1]
       ICD Disease Classification 09 Visual system disease Click to Show/Hide
Dextromethorphan
 API Info
Allergic conjunctivitis [ICD-11: 9A60]
 [2]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Felodipine
 API Info
Essential hypertension [ICD-11: BA00]
 [3]
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Naloxegol
 API Info
Irritable bowel syndrome [ICD-11: DD91]
 [4]
       ICD Disease Classification 14 Skin disease Click to Show/Hide
Isotretinoin
 API Info
Acne vulgaris [ICD-11: ED80]
 [5]
       ICD Disease Classification 16 Genitourinary system disease Click to Show/Hide
Ibuprofen
 API Info
Dysmenorrhea [ICD-11: GA34]
 [6]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: N1-methyl adenine demethylase (FTO) 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 Ki = 3 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID FTO_HUMAN
            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 Ki = 0.43 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID LOX5_HUMAN
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) 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 = 7.2 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
            DBT Name: Lysine-specific demethylase 4C (KDM4C) 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 Ki = 39 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID KDM4C_HUMAN
            DBT Name: Tyrosine 3-monooxygenase (TH) 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 Ki = 1.9 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TY3H_HUMAN
      Cation-dependent O-methyltransferase
            DBT Name: Catechol O-methyltransferase (COMT) 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 Ki = 0.015 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID COMT_HUMAN
      Hydrolase (HDase)
            DBT Name: Phosphodiesterase 4D (PDE4D) 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 = 26 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE4D_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLCO2B1 (OATPB) 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 Inhibition ratio = 29.6 % (tested by experiment) [8]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
      Other protein families (OPF)
            DBT Name: Anthrax toxin receptor 2 (CMG-2) 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 > 300000 nM (tested by experiment) [9]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ANTR2_HUMAN
References
1 FDA label for approved escitalopram from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved dextromethorphan from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved felodipine from the official website of the U.S. Food and Drug Administration.
4 FDA label for approved naldemedine from the official website of the U.S. Food and Drug Administration.
5 FDA label for approved isotretinoin from the official website of the U.S. Food and Drug Administration.
6 FDA label for approved ibuprofen from the official website of the U.S. Food and Drug Administration.
7 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
8 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
9 1,2,3,4,6-Penta-O-galloyl--D-glucopyranose inhibits angiogenesis via inhibition of capillary morphogenesis gene 2. J Med Chem. 2013 Mar 14; 56(5):1940-5.

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