Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0J4HK)
DIG Name
Guinea green B
Synonyms    Click to Show/Hide the Synonyms of This DIG
Acid Green 3; Guinea green B; 4680-78-8; FD&C Green no. 1; Pontacyl Green B; Acid Green B; Food Green 1; C.I. ACID GREEN 3; Guinee green B; Guinea Green; C.I. Food Green 1; Leather Green B; Acidal Green G; Acilan Green B; Amacid Green B; Fenazo Green L; Calcocid Green G; Guinea Green BA; Intracid Green F; Kiton Green F; Vondacid Green L; Acid Green G; Acid Green L; Acid Green S; Kiton Green FC; Sulpho Green 2B; Lissamine Green G; Merantine Green G; Hispacid Green GB; Pontacyl Green BL; Acid Green 2G; Naphthalene Green G; C.I. Acid Green 3, sodium salt; FD And C Green No. 1; Acid Green L Extra; FDC Green 1; Hidacid Emerald Green; Acid Blue 255; Acid Leather Green F; FD&C Green 1; C.I. Acid Green 3, monosodium salt; Acid Leather Green 3G; Brilliant Green 3EMBL; Neran Brilliant Green G; Bucacid Guinea Green BA; Naphthalene Lake Green G; A.F. Green No. 1; UNII-4L2574620F; Naphthalene Leather Green G; C.I. 42085; Sulfacid Brilliant Green 1B; CHEBI:90112; MFCD00012122; 4L2574620F; Japan Green 1; CI Acid Green 1; CI Food Green 1; AF Green No. 1; Brillant Green 3EMBL; Zelen kysela 3 [Czech]; Zelen kysela 3; CI Acid Green 3 (VAN); Color Index No. 42085; sodium 3-((ethyl((1E,4E)-4-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)ammonio)methyl)benzenesulfonate; Zelen potravinarska 1 [Czech]; CI Acid Green 3, sodium salt; C.I. Acid Green 3 (VAN); Zelen potravinarska 1; HSDB 6366; CI Acid Green 3, monsodium salt; NSC 5016; NSC 8684; EINECS 225-132-8; FD & C green no. 1; CI 42085; Guinee green; guinia green B; Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, sodium salt (1:1); DSSTox_CID_671; DSSTox_RID_75723; DSSTox_GSID_20671; Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmeth- ylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, hydroxide, inner salt, sodium salt; Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, hydroxide, inner salt, sodium salt; SCHEMBL590697; CHEMBL1333604; DTXSID3020671; Tox21_301679; Guinea Green B, Dye content 50 %; AKOS015903220; AKOS024319590; AKOS025310848; NCGC00164409-01; NCGC00255259-01; Ammonium, ethyl(4-(p-(ethyl(m-sulfobenzyl)amino)-alpha-phenylbenzylidene)- 2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)-, hydroxide, inner salt, sodium salt; Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, sodium salt; Hydrogen (ethyl)(4-(alpha-(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)benzylidene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, sodium salt; N-Ethyl-(4-(p-(ethyl-(m-sulfobenzyl)amino)-alpha-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)ammonium hydroxide inner salt so dium salt; sodium 3-[(ethyl{(1E,4E)-4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}ammonio)methyl]benzenesulfonate; C.I. Acid Green 3, sodium salt (8CI); CAS-4680-78-8; FT-0626839; G0176; A-8893; Q27162324; sodium 3-(((Z)-ethyl((Z)-4-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(phenyl)methylene)cyclohexa-2,5-dienylidene)ammonio)methyl)benzenesulfonate; sodium 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate
DIG Function
Colorant
PubChem CID
20803
Formula
C37H35N2NaO6S2
Canonical SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]
InChI
1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1
InChIKey
XKTMIJODWOEBKO-UHFFFAOYSA-M
   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=20803"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 690.8 Topological Polar Surface Area 137
XlogP N.A. Complexity 1250
Heavy Atom Count 48 Rotatable Bond Count 9
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLCO2B1 (OATPB) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Inhibition ratio = 88.9 % (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 0.77 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (3) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 0.7 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
References
1 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
2 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.

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