Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E03GSO)
DIG Name
Anethole
Synonyms    Click to Show/Hide the Synonyms of This DIG
ANETHOLE; trans-Anethole; 4180-23-8; 104-46-1; (E)-Anethole; p-Propenylanisole; 4-Propenylanisole; Anise camphor; trans-Anethol; cis-Anethol; (E)-1-Methoxy-4-(prop-1-en-1-yl)benzene; Isoestragole; Anethol; Monasirup; p-Anethole; Oil of aniseed; (E)-Anethol; Aniskampfer; Anisole, p-propenyl-; trans-p-Propenylanisole; (E)-p-Propenylanisole; p-1-Propenylanisole; (E)-1-(4-Methoxyphenyl)propene; 1-Methoxy-4-propenylbenzene; Nauli gum; 4-Methoxypropenylbenzene; trans-4-(1-Propenyl)anisole; Anethole, trans-; (E)-1-Methoxy-4-(1-propenyl)benzene; 1-Methoxy-4-(prop-1-en-1-yl)benzene; trans-p-Methoxy-beta-methylstyrene; 1-Methoxy-4-(1-propenyl)benzene; 1-methoxy-4-[(E)-prop-1-enyl]benzene; 4-Methoxy-1-propenylbenzene; p-Propenylphenyl methyl ether; Anisole, p-propenyl-, trans-; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene; Benzene, 1-methoxy-4-(1-propenyl)-; Propene, 1-(p-methoxyphenyl)-; t-anethole; UNII-Q3JEK5DO4K; Benzene, 1-methoxy-4-(1E)-1-propenyl-; 1-Propene, 1-(4-methoxyphenyl)-; MFCD00009284; Benzene, 1-methoxy-4-(1-propenyl)-, (E)-; trans-1-Methoxy-4-(1-propenyl)benzene; trans-p-Anethole; trans-Anethole, 99%; NSC 4018; Q3JEK5DO4K; trans-1-p-Anisylpropene; p-Methoxy-.beta.-methylstyrene; CHEBI:35616; Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-; NSC4018; Anethole (NF); Anethole [NF]; (E)-1-p-Methoxyphenylpropene; DSSTox_CID_87; Methoxy-4-propenylbenzene; trans-1-(p-Methoxyphenyl)-1-propene; trans-1-(4-Methoxyphenyl)-1-propene; DSSTox_RID_75356; DSSTox_GSID_20087; 1-Methoxy-4-((1E)-1-propenyl)benzene; E-anethole; trans-Anethole (natural); Anethole, trans; 1-(4-Methoxyphenyl)-1(3)-propene; Acintene O; Nauli ''gum''; (E)-1-methoxy-4-(prop-1-enyl)benzene; p-(1-Propenyl)anisole; 4-(1-propenyl)anisole; Propenylanisole, p-, (E)-; CAS-4180-23-8; Anethol (synthetic); Benzene, 1-methoxy-4-(1-propen-1-yl)-; FEMA No. 2086; Anisole, p-propenyl-, (E)-; CCRIS 2481; 1-(p-Methoxyphenyl)propene; 1-p-Methoxyphenylpropene, trans-; Caswell No. 051B; p-Propenylmethoxybenzene; FEMA Number 2086; SR-05000001866; 1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene; 4-06-00-03796 (Beilstein Handbook Reference); EINECS 224-052-0; Methoxy-beta-methylstyrene, trans-p-; CHEBI:2716; NSC 209529; p-Methoxy-beta-methylstyrene; BRN 0636190; trans-1-(p-Methoxyphenyl)propene; 1-Methoxy-4-(1-propenyl)benzene, (E)-; CCRIS 6211; 1-Methoxy-4-[1-propenyl]benzene #; Anethol, trans-; Anisole, trans-; HSDB 1427; Nauli 'gum'; Benzene, 1-methoxy-4-(propenyl)-; EINECS 203-205-5; EINECS 256-753-2; EPA Pesticide Chemical Code 015604; BRN 0774229; AI3-00380; 4-trans-propenyl-anisole; Spectrum5_000727; EC 224-052-0; ghl.PD_Mitscher_leg0.12; SCHEMBL48599; BSPBio_002818; trans-p-Methoxypropenylbenzene; 2-06-00-00523 (Beilstein Handbook Reference); SPECTRUM1503705; WLN: 2U1R DO1; Anethol, natural, 99%, FG; CHEMBL452630; DTXSID9020087; Trans-Anethole ((E)-Anethole); WLN: 2U1R DO1 -T; (E)-1-Methoxy-4-propenylbenzene; HMS1922I20; HMS2089P20; HMS2093I09; HMS3885E16; Pharmakon1600-01503705; ZINC967630; trans-Anethole, analytical standard; HY-B0900; NSC-4018; Tox21_202282; Tox21_300132; BBL027751; CCG-38720; NSC209529; NSC758626; s3779; STK801277; trans-p-Methoxy-.beta.-methylstyrene; trans-Anethole, >=99%, FCC, FG; AKOS000121299; DS-2756; NE10646; NSC-209529; NSC-758626; 1-((1E)prop-1-enyl)-4-methoxybenzene; methyl 4-(prop-1-en-1-yl)phenyl ether; NCGC00091493-02; NCGC00091493-03; NCGC00091493-04; NCGC00091493-05; NCGC00091493-06; NCGC00091493-07; NCGC00254015-01; NCGC00259831-01; LS-13792; SBI-0052758.P002; trans-Anethole, purum, >=98.0% (GC); Benzene,1-Methoxy-4-(1-Propenyl)-,(E)-; P0494; S3990; ST50330583; X8716; Z4733; A14711; C10428; D02377; AB00053256-02; AB00053256_03; Q255564; Q-201853; SR-05000001866-1; SR-05000001866-2; W-108812; BRD-K49060658-001-01-5; trans-Anethole, primary pharmaceutical reference standard; UNII-A79C64YD3Q component RUVINXPYWBROJD-ONEGZZNKSA-N; Anethole, United States Pharmacopeia (USP) Reference Standard; BENZENE,1-METHOXY,4-PROPENYL(TRANS) TRANS ANETHOL; trans-Anethole, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Flavoring agent
PubChem CID
637563
Formula
C10H12O
Canonical SMILES
C/C=C/C1=CC=C(C=C1)OC
InChI
1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
InChIKey
RUVINXPYWBROJD-ONEGZZNKSA-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=637563"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 148.2 Topological Polar Surface Area 9.2
XlogP 3.3 Complexity 121
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 02 Benign/in-situ/malignant neoplasm Click to Show/Hide
Tamoxifen
 API Info
Breast cancer [ICD-11: 2C60]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Hydrolase (HDase)
            DBT Name: Acetylcholinesterase (ACHE) 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 = 3630.78 nM (estimated based on the structural similarity with CHEMBL154155 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACES_HUMAN
References
1 FDA label for approved tamoxifen from the official website of the U.S. Food and Drug Administration.
2 QSAR analyses of the substituted indanone and benzylpiperidine rings of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase. J Med Chem. 1992 Feb 7; 35(3):584-9.

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