Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0CE4F)
DIG Name
Tannic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
TANNIC ACID; 1401-55-4; Gallotannin; Glycerite; Chinese gallotannin; Gallotannic acid; 5424-20-4; MFCD00066397; MLS001335996; CHEBI:81066; SMR000857330; DSSTox_CID_6076; DSSTox_RID_78006; DSSTox_GSID_26076; FEMA No. 3042; Quebracho extract; tannic-acid; CAS-1401-55-4; Tannic acid, ACS reagent; C76H52O46; NSC656273; NSC-656273; NCGC00095101-01; EINECS 226-562-9; Tannin (Tannic acid); Tannic acid, technical; Tannic acid, technical grade; MLS001335995; SCHEMBL409692; Tannic acid, SAJ first grade; CHEMBL506247; GTPL4319; BDBM60986; DTXSID00892987; Tannic acid, puriss., 95.0%; cid_16129778; Tox21_111422; Tox21_300079; BDBM50442879; s3951; AKOS015951319; Tannic acid, Vetec(TM) reagent grade; CCG-270692; beta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate); NCGC00186054-01; NCGC00186054-02; NCGC00253925-01; Tannic acid, tested according to Ph.Eur.; C17409; Tannic acid, Source: Chinese natural gall nuts; Q427956; Q-201780; Tannic acid, puriss., meets analytical specification of USP, powder; Tannic acid, United States Pharmacopeia (USP) Reference Standard; .Beta.-D-glucopyranose, pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]; beta-D-Glucopyranose pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]; (2R,3R,4S,5R,6S)-4,5,6-tris({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)methyl]oxan-3-yl 3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]benzoate; [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
DIG Function
Antioxidant
PubChem CID
16129778
Formula
C76H52O46
Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
InChI
1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
InChIKey
LRBQNJMCXXYXIU-PPKXGCFTSA-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=16129778"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 1701.2 Topological Polar Surface Area 778
XlogP 6.2 Complexity 3570
Heavy Atom Count 122 Rotatable Bond Count 31
Hydrogen Bond Donor Count 25 Hydrogen Bond Acceptor Count 46
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 18 Pregnancy/childbirth/puerperium condition Click to Show/Hide
Doxylamine
 API Info
Morning sickness [ICD-11: JA60]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: Thiosulfate sulfurtransferase (TST) 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 = 39000 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID THTR_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Carbonic anhydrase I (CA1) 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 = 75900 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH1_HUMAN
            DBT Name: Carbonic anhydrase II (CA2) 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 = 32800 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH2_HUMAN
            DBT Name: Carbonic anhydrase VI (CA6) 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 = 17800 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH6_HUMAN
            DBT Name: Hsp60-Hsp10 complex (HSPD1-HSPE1) 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 = 3800 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CH60_HUMAN ; CH10_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) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ANTR2_HUMAN
References
1 FDA label for approved doxylamine from the official website of the U.S. Food and Drug Administration.
2 HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules. Bioorg Med Chem Lett. 2019 May 1; 29(9):1106-1112.
3 In vitro inhibition of -carbonic anhydrase isozymes by some phenolic compounds. Bioorg Med Chem Lett. 2011 Jul 15; 21(14):4259-62.
4 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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