Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E08VAJ)
DIG Name
Vanillin
Synonyms    Click to Show/Hide the Synonyms of This DIG
vanillin; 4-Hydroxy-3-methoxybenzaldehyde; 121-33-5; Vanillaldehyde; p-Vanillin; Vanillic aldehyde; Vanilla; Vanilline; Benzaldehyde, 4-hydroxy-3-methoxy-; Lioxin; 2-Methoxy-4-formylphenol; 3-Methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; 4-Hydroxy-3-methoxy-benzaldehyde; Zimco; p-Hydroxy-m-methoxybenzaldehyde; Vanilin; 4-Formyl-2-methoxyphenol; Methylprotocatechuic aldehyde; Vanillin (natural); 4-Hydroxy-5-methoxybenzaldehyde; m-Anisaldehyde, 4-hydroxy-; Protocatechualdehyde, methyl-; Vanillin (NF); Protocatechualdehyde 3-methyl ether; vaniline; Vanillinum; NSC 15351; Vanillin [NF]; UNII-CHI530446X; MFCD00006942; CHEMBL13883; m-Methoxy-p-hydroxybenzaldehyde; CHEBI:18346; CHI530446X; 4-HYDROXY,3-METHOXY-BENZALDEHYDE; NCGC00091645-03; Vanillin, 99%, pure; 4-hydroxy-3-methoxybenzaldehyde (vanillin); DSSTox_CID_1969; WLN: VHR DQ CO1; DSSTox_RID_76433; DSSTox_GSID_21969; Vanillin [USAN]; Oleoresin vanilla; Vanilla oleoresin; MFCD08702848; CAS-121-33-5; FEMA No. 3107; CCRIS 2687; 86884-84-6; HSDB 1027; EINECS 204-465-2; BRN 0472792; AI3-00093; Nat.Vanillin; 3-methoxy-4-hydroxy-benzaldehyde; Vanillinisobutyrate; oleo-Resins vanilla; V55; Vanillin sodium salt; ACMC-1BURM; oleo-Resins vanilla-bean; Vanillin inclusion complex; Vanillin-[methoxy-13C]; methyl-Protocatechualdehyde; bmse000343; bmse000597; bmse010006; Methylprotcatechuic aldehyde; EC 204-465-2; SCHEMBL1213; 4-08-00-01763 (Beilstein Handbook Reference); MLS002303069; BIDD:ER0330; Vanillin, puriss., 99.5%; GTPL6412; SGCUT00016; Vanillin Melting Point Standard; 4-hydroxy 3-methoxybenzaldehyde; DTXSID0021969; Vanilla oleoresin (vanilla SPP); 3-methoxy-4-hydroxy benzaldehyde; 4-hydroxy-3-methoxy benzaldehyde; 3-methoxy-4-hydroxy benzoaldehyde; Vanillin, ReagentPlus(R), 99%; 4-hydroxy-3-(methoxy)benzaldehyde; HMS3651D20; HMS3885K07; Vanillin, >=97%, FCC, FG; 4-hydoxy-3-(methyloxy)benzaldehyde; BCP29943; HY-N0098; NSC15351; NSC48383; STR01001; to_000089; ZINC2567933; Tox21_113534; Tox21_201925; Tox21_300352; 4-hydoxy-3-(methyloxy)benz aldehyde; ANW-17588; BBL011956; BDBM50177405; NSC-15351; NSC-48383; NSC403658; s3071; SBB000108; STK199262; AKOS000118929; Tox21_113534_1; CCG-266230; CS-W020052; MCULE-1294709490; MP-2189; NSC-403658; Vanillin, tested according to Ph.Eur.; NCGC00091645-01; NCGC00091645-02; NCGC00091645-04; NCGC00091645-05; NCGC00091645-07; NCGC00254468-01; NCGC00259474-01; Vanillin, natural, >=97%, FCC, FG; AC-10370; AK-32997; AT-15565; BP-10602; NCI60_001085; SMR000156285; ST052001; SY224451; Vanillin, JIS special grade, >=98.0%; Vanillin, Vetec(TM) reagent grade, 98%; 3-Methoxy-4-hydroxybenzaldehyde (vanillin); DB-003805; AM20060497; FT-0618639; FT-0669738; FT-0675778; SW219190-1; vanillin (3-methoxy-4-hydroxy- benzaldehyde); 3450-EP2287158A1; 3450-EP2295424A1; 3450-EP2295426A1; 3450-EP2295427A1; 3450-EP2301934A1; 3450-EP2311821A1; 3450-EP2311824A1; 3450-EP2316831A1; 3450-EP2374783A1; 3450-EP2377841A1; A19444; C00755; D00091; Q33495; 132287-EP2284157A1; 132287-EP2295418A1; 4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin; 4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0); AC-907/21098004; Q-100102; Vanillin, TraceCERT(R), certified reference material; F2190-0587; Vanillin, European Pharmacopoeia (EP) Reference Standard; 1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLICACIDETHYLESTER; Mettler-Toledo Calibration substance ME 51143093, Vanillin; Vanillin, United States Pharmacopeia (USP) Reference Standard; NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde; Vanillin, Pharmaceutical Secondary Standard; Certified Reference Material; Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard; Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC); Vanillin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Flavoring agent
PubChem CID
1183
Formula
C8H8O3
Canonical SMILES
COC1=C(C=CC(=C1)C=O)O
InChI
1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKey
MWOOGOJBHIARFG-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=1183"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 152.15 Topological Polar Surface Area 46.5
XlogP 1.2 Complexity 135
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 05 Endocrine/nutritional/metabolic disease Click to Show/Hide
Potassium chloride
 API Info
Hypokalemia [ICD-11: 5C77]
 [1]
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Alprazolam
 API Info
Anxiety disorder [ICD-11: 6B00]
 [2]
       ICD Disease Classification 08 Nervous system disease Click to Show/Hide
Acetaminophen
 API Info
Anaesthesia [ICD-11: 8E22]
 [3]
Valproic acid
 API Info
Epilepsy [ICD-11: 8A60]
 [4]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Caffeine
 API Info
Orthostatic hypotension [ICD-11: BA21]
 [5]
       ICD Disease Classification 12 Respiratory system disease Click to Show/Hide
Clarithromycin
 API Info
Pneumocystis pneumonia [ICD-11: CA40]
 [6]
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Ranitidine
 API Info
Gastric ulcer [ICD-11: DA60]
 [7]
Cimetidine
 API Info
Duodenal ulcer [ICD-11: DA63]
 [8]
       ICD Disease Classification 16 Genitourinary system disease Click to Show/Hide
Erythromycin
 API Info
Pelvic inflammatory disease [ICD-11: GA05]
 [9]
       ICD Disease Classification 20 Developmental anomaly Click to Show/Hide
Estradiol
 API Info
Turner syndrome [ICD-11: LD50]
 [10]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Aldehyde dehydrogenase 5A1 (ALDH5A1) 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 = 15600 nM (tested by experiment) [11]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SSDH_HUMAN
      Transferase (TFase)
            DBT Name: GABA transaminase (ABAT) 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 = 17100 nM (tested by experiment) [11]
                    Tested Species Homo sapiens (Human)
                    UniProt ID GABT_HUMAN
      Hydrolase (HDase)
            DBT Name: Pancreatic lipase (PTL) 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 = 74400 nM (tested by experiment) [12]
                    Tested Species Sus scrofa (Pig)
                    UniProt ID LIPP_PIG
      Nuclear receptor (NR)
            DBT Name: Androgen receptor (AR) 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 > 426579.52 nM (tested by experiment) [13]
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID ANDR_RAT
References
1 FDA label for approved potassium chloride from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved alprazolam from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved acetaminophen from the official website of the U.S. Food and Drug Administration.
4 FDA label for approved valproic acid from the official website of the U.S. Food and Drug Administration.
5 FDA label for approved caffeine from the official website of the U.S. Food and Drug Administration.
6 FDA label for approved clarithromycin from the official website of the U.S. Food and Drug Administration.
7 FDA label for approved ranitidine from the official website of the U.S. Food and Drug Administration.
8 FDA label for approved cimetidine from the official website of the U.S. Food and Drug Administration.
9 FDA label for approved erythromycin from the official website of the U.S. Food and Drug Administration.
10 FDA label for approved estradiol from the official website of the U.S. Food and Drug Administration.
11 Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives. Bioorg Med Chem Lett. 2006 Feb; 16(3):592-5.
12 Enhancement of pancreatic lipase inhibitory activity of curcumin by radiolytic transformation. Bioorg Med Chem Lett. 2011 Mar 1; 21(5):1512-4.
13 Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals. J Med Chem. 2005 Sep 8; 48(18):5666-74.

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