Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0NZ3E)
DIG Name
Hydroxypropyl gamma-cyclodextrin
Synonyms    Click to Show/Hide the Synonyms of This DIG
Hydroxypropyl gamma-cyclodextrin; 116502-52-4; 6A,6B,6C,6D,6E,6F,6G,6H-Octakis(2-hydroxypropyl)-gamma-cyclodextrin; (2-Hydroxy)propyl-gamma-cyclodextrin; gamma-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G,6H-octakis(2-hydroxypropyl)-; J-521478; 5,10,15,20,25,30,35,40-octakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
DIG Function
Other agent
PubChem CID
119174
Formula
C72H128O48
Canonical SMILES
CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O
InChI
1S/C72H128O48/c1-25(73)9-97-17-33-57-41(81)49(89)65(105-33)114-58-34(18-98-10-26(2)74)107-67(51(91)43(58)83)116-60-36(20-100-12-28(4)76)109-69(53(93)45(60)85)118-62-38(22-102-14-30(6)78)111-71(55(95)47(62)87)120-64-40(24-104-16-32(8)80)112-72(56(96)48(64)88)119-63-39(23-103-15-31(7)79)110-70(54(94)46(63)86)117-61-37(21-101-13-29(5)77)108-68(52(92)44(61)84)115-59-35(19-99-11-27(3)75)106-66(113-57)50(90)42(59)82/h25-96H,9-24H2,1-8H3
InChIKey
JVFGXECLSQXABC-UHFFFAOYSA-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=119174"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 1761.8 Topological Polar Surface Area 707
XlogP -14.9 Complexity 2330
Heavy Atom Count 120 Rotatable Bond Count 32
Hydrogen Bond Donor Count 24 Hydrogen Bond Acceptor Count 48
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Monoamine oxidase A (MAO-A) 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 = 167 nM (estimated based on the structural similarity with CHEMBL1629810 ) [1]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID AOFA_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Dopamine transporter (DAT) 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 = 1687 nM (estimated based on the structural similarity with CHEMBL1629810 ) [1]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A3_HUMAN
References
1 DrugMatrix in vitro pharmacology data.

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