Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0P4FL)
DIG Name
Raffinose
Synonyms    Click to Show/Hide the Synonyms of This DIG
RAFFINOSE; Melitose; Gossypose; d-(+)-Raffinose; Melitriose; D-Raffinose; 512-69-6; 6G-alpha-D-galactosylsucrose; UNII-N5O3QU595M; Raffinose (8CI); NSC 2025; NSC 170228; beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside; AI3-19427; N5O3QU595M; CHEBI:16634; C18H32O16; alpha-D-glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-; (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; rafinose; raflinose; Raffinose, pure; NSC170228; RAF; EINECS 208-146-9; Melitriose, Raffinose; PubChem19429; bmse000221; SCHEMBL33743; CHEMBL603717; DTXSID8041111; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1.fwdarw.6)-; HY-N7088; ZINC6920405; 6469AF; HTS009031; s5155; AKOS025393299; BS-9703; CCG-269725; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-; AT-18588; CS-0081719; R0002; C00492; Q410005; 720EEA6C-2455-46E5-9CFA-A6800C4E0D6F; alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf; alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf; a-D-Glucopyranoside, b-D-fructofuranosylO-a-D-galactopyranosyl-(16)-; .alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl O-.alpha.-D-galactopyranosyl-(1->6)-; alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside; alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1>6)- (9CI); beta-D-Fructofuranosyl-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside; O-alp.-D-Galactopyranosyl-(1-->6)-alp.-D-glucopyranosyl-bet.-D-fructofuranoside; O-alpha-D-Galactopyranosyl(1,6)-O-alpha-D-glucopyranosyl-(1,2)-beta-D-fructofuranoside; (2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yloxy)-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-3,4,5-triol; (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol; (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol; (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol; (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-, hydrate; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-, pentahydrate
DIG Function
Lyophilization aid
PubChem CID
439242
Formula
C18H32O16
Canonical SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
InChI
1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChIKey
MUPFEKGTMRGPLJ-ZQSKZDJDSA-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=439242"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 504.4 Topological Polar Surface Area 269
XlogP -5.8 Complexity 655
Heavy Atom Count 34 Rotatable Bond Count 8
Hydrogen Bond Donor Count 11 Hydrogen Bond Acceptor Count 16
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: CDK2-CCNA2 complex (CDK2-CCNA2) 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 = 16 nM (estimated based on the structural similarity with CHEMBL1744450 ) [1]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID CDK2_HUMAN ; CCNA2_HUMAN
      Transmembrane channel/porin (TC/P)
            DBT Name: CDK1-CCNB1 complex (CDK1-CCNB1) 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 = 150 nM (estimated based on the structural similarity with CHEMBL1203920 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID CDK1_HUMAN ; CCNB1_HUMAN
      Cell line (CELL)
            DBT Name: Ovarian cancer A2780 cells (A2780) 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 = 60 nM (estimated based on the structural similarity with CHEMBL1744450 ) [1]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0134
References
1 Optimization of 6,6-dimethyl pyrrolo[3,4-c]pyrazoles: Identification of PHA-793887, a potent CDK inhibitor suitable for intravenous dosing. Bioorg Med Chem. 2010 Mar 1; 18(5):1844-53.
2 Soluble 3',6-substituted indirubins with enhanced selectivity toward glycogen synthase kinase -3 alter circadian period. J Med Chem. 2008 Oct 23; 51(20):6421-31.

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