Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0OY4C)
DIG Name
Methyl cinnamate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Methyl cinnamate; 103-26-4; Methyl trans-cinnamate; 1754-62-7; Methyl (E)-cinnamate; Cinnamic acid methyl ester; Methyl 3-phenylacrylate; Methyl cinnamylate; Methyl (E)-3-phenylprop-2-enoate; Methylcinnamate; trans-Cinnamic acid methyl ester; trans-Methyl cinnamate; (E)-Methyl cinnamate; methyl-3-phenylprop-2-enoate; Methyl 3-phenyl-2-propenoate; UNII-533CV2ZCQL; Methyl 3-phenylpropenoate; Methyl trans-3-phenyl-2-propenoate; Cinnamic acid, methyl ester, (E)-; MFCD00008458; 533CV2ZCQL; 2-PROPENOIC ACID, 3-PHENYL-, METHYL ESTER, (E)-; CHEBI:6857; Methyl (2E)-3-phenylacrylate; CINNAMIC ACID, METHYL ESTER; Methyl (E)-3-phenyl-2-propenoate; trans-Methyl 3-Phenyl-2-propenoate; methyl (2E)-3-phenylprop-2-enoate; 2-propenoic acid, 3-phenyl-, methyl ester, (2E)-; (E)-3-Phenylacrylic acid methyl ester; Methyl cinnamate, 98%; NSC 9411; SemaSORB 9815; Methyl cinnamate (natural); Methyl cinnamate, (E); FEMA No. 2698; EINECS 203-093-8; AI3-00579; cis-methyl cinnamate; Cinnamic acid methyl; methyl trans cinnamate; methyl-trans-cinnamate; PubChem8189; Nat. Methyl Cinnamate; EC 203-093-8; DSSTox_CID_22151; DSSTox_RID_80147; DSSTox_GSID_44314; WLN: 1OV1U1R; ghl.PD_Mitscher_leg0.369; methyl-3 phenylprop-2-enoate; CHEMBL55060; Methyl trans-3-Phenylacrylate; Methyl trans-cinnamate, 99%; SCHEMBL101530; Methyl (E)-3-phenylpropenoate; Benzeneacrylic acid methyl ester; DTXSID5044314; Methyl (2E)-3-phenylpropenoate; NSC9411; 3-Phenyl-2-propenoic acid methyl; ZINC896129; EBD44996; NSC-9411; Tox21_301384; s6221; SBB058222; Methyl cinnamate, >=99.0% (GC); AKOS015890136; CS-W017928; HY-W017212; Methyl (2E)-3-phenyl-2-propenoate #; trans-3-Phenylacrylic Acid Methyl Ester; NCGC00255910-01; DS-17838; LS-13765; CAS-1754-62-7; Methyl trans-cinnamate, analytical standard; Methyl trans-cinnamate, >=98%, FCC, FG; (E)-3-Phenyl-2-propenoic acid methyl ester; ST50411952; (2E)-3-Phenyl-2-propenoic acid methyl ester; trans-3-Phenyl-2-propenoic acid methyl ester; C06358; Methyl cinnamate, analytical reference material; Methyl cinnamate, natural, >=98%, FCC, FG; trans-3-phenyl-prop-2-enoic acid methyl ester; Q204178; J-000917; J-011115; J-522598; Q-100258; Methyl 3-phenyl propenoate; 3-Phenyl-2-propenoic acid methyl ester
DIG Function
Flavoring agent
PubChem CID
637520
Formula
C10H10O2
Canonical SMILES
COC(=O)/C=C/C1=CC=CC=C1
InChI
1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKey
CCRCUPLGCSFEDV-BQYQJAHWSA-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=637520"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 162.18 Topological Polar Surface Area 26.3
XlogP 2.6 Complexity 167
Heavy Atom Count 12 Rotatable Bond Count 3
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
      Cell line (CELL)
            DBT Name: Leukemia HL-60 cells (HL-60) 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 = 35690 nM (estimated based on the structural similarity with CHEMBL318196 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.972972973
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0002
            DBT Name: Umbilical vein endothelial cells (HUVEC) 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 = 100 ug.mL-1 (estimated based on the structural similarity with CHEMBL1911048 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.972972973
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_2959
References
1 FDA label for approved lansoprazole from the official website of the U.S. Food and Drug Administration.
2 Phytochemical investigation of labdane diterpenes from the rhizomes of Hedychium spicatum and their cytotoxic activity. Bioorg Med Chem Lett. 2009 Nov 1; 19(21):6078-81.
3 Novel natural product-based cinnamates and their thio and thiono analogs as potent inhibitors of cell adhesion molecules on human endothelial cells. Eur J Med Chem. 2011 Nov; 46(11):5498-511.

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