Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E09YDF)
DIG Name
Tocopherol nicotinate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Vitamin E Nicotinate; tocopherol nicotinate; TOCOPHERYL NICOTINATE; Renascin; 51898-34-1; 43119-47-7; (R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl nicotinate; DL-alpha tocopheryl nicotinate; 16676-75-8; UNII-WI1J5UCY5C; (+/-)-alpha-Tocopherol nicotinate; D-alpha tocopheryl nicotinate; DL-alpha-Tocopheryl Nicotinate; WI1J5UCY5C; dl-alpha-Tocopherol nicotinate; CHEMBL1084541; CHEBI:32239; (2R-(2R*(4R*,8R*)))-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate; NCGC00164499-01; NCGC00164499-03; DSSTox_CID_26396; DSSTox_RID_81576; DSSTox_GSID_46396; Kentons; 3-Pyridinecarboxylic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester; CAS-43119-47-7; Vitamin E nicotinic acid ester; EINECS 256-101-7; alpha-tocopherol nicotinate; BRN 0466142; Tocopherol nicotinate [JAN]; MFCD03548047; alpha-Tocopherol nicotinate, DL-; (2R)-2-((4R,8R)-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethylchroman-6-yl pyri dine-3-carboxylate; 3-Pyridinecarboxylic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester; 3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, (2R-(2R*(4R*,8R*)))-; EINECS 257-501-4; Juvela nicotinate (TN); Alpha-tocopheryl nicotinate; Alpha-Tocophenyl nicotinate; alpha-toco-pherol nicotinate; DL-; A-Tocopherol nicotinate; SCHEMBL42668; Tocopherol nicotinate (JP17); 5-Methylpyridine-2-boronicacid; DTXSID1046396; DTXSID401019802; ZINC4654831; Tox21_112137; ANW-61107; BDBM50318914; SBB058193; AKOS015896058; Tox21_112137_1; AC-6859; AM90301; VITAMIN E NICOTINATE, 97.0%; NCGC00164499-02; (2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate; (2R-(2R*(4R*,8R*)))-3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester; 3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1- -benzopyran-6-yl ester; AS-15224; O548; ST51015145; C12981; D01530; 676V758; SR-01000944628; SR-01000944628-2; W-105861; Q27114834; UNII-QCP2FMP7I8 component MSCCTZZBYHQMQJ-AZAGJHQNSA-N; 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl nicotinate; [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] pyridine-3-carboxylate
DIG Function
Antioxidant
PubChem CID
27990
Formula
C35H53NO3
Canonical SMILES
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C
InChI
1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
InChIKey
MSCCTZZBYHQMQJ-AZAGJHQNSA-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=27990"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 535.8 Topological Polar Surface Area 48.4
XlogP 11.4 Complexity 725
Heavy Atom Count 39 Rotatable Bond Count 15
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 04 Immune system disease Click to Show/Hide
Cetirizine
 API Info
Allergy [ICD-11: 4A80]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Other protein families (OPF)
            DBT Name: Nuclear factor-kappa B (NFKB) 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 EC50 = 189 nM (estimated based on the structural similarity with CHEMBL1328614 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.85492228
                    Tested Species Homo sapiens (Human)
                    UniProt ID NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN
References
1 FDA label for approved cetirizine from the official website of the U.S. Food and Drug Administration.
2 PubChem BioAssay data set.

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