Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E04WCM)
DIG Name
Trehalose
Synonyms    Click to Show/Hide the Synonyms of This DIG
trehalose; D-Trehalose; 99-20-7; D-(+)-Trehalose; alpha,alpha-trehalose; Mycose; Ergot sugar; alpha-D-Trehalose; D-(+)-Trehalose, anhydrous; Cabaletta; Trehaose; alpha-D-glucopyranosyl-alpha-D-glucopyranoside; Treha; alpha-D-Glucopyranoside, alpha-D-glucopyranosyl; alpha-Trehalose; TREHALOSE, DIHYDRATE; UNII-B8WCK70T7I; Natural trehalose; CHEBI:16551; alpha,alpha'-Trehalose; alpha,alpha'-D-Trehalose; B8WCK70T7I; alpha-D-glucopyranosyl alpha-D-glucopyranoside; MFCD00006628; D-(+)-Trehalose Anhydrous; (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol); D-Trehalose, 99%, anhydrous; Thealoz; NSC 2093; TRE; D(+)-Trehalose; Trehalose, alpha,alpha'-; MFCD00071594; Trehalose [INN:BAN:NF]; NSC-2093; Trehalose P; D(+)Trehalose; Trehalose (8CI); EINECS 202-739-6; D-trehalose-anhydrous; Glc(a1-1a)Glc; 2b1q; delta-trehalose-anhydrous; bmse000125; bmse000815; bmse000876; SCHEMBL8739; CHEMBL1236395; DTXSID3048102; 1-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranoside; CHEBI:140775; HMS3886N22; HY-N1132; ZINC4095531; 6953AC; BDBM50235450; s9348; a-D-Glucopyranosyl a-D-glucopyranoside; a-D-Glucopyranosyl b-D-glucopyranoside; AKOS016010347; AM83982; CCG-208048; DB12310; SB19117; alpha-D-Glcp-(1<->1)-alpha-D-Glcp; SMP1_000299; alpha-D-Glcp-(1?)-alpha-D-Glcp; NCGC00248923-01; AS-10470; CS-0016421; Alpha-D-Glucopyranosyl-Alpha-D-Glucopyranoside.; C01083; b-D-Glucopyranosyl a-D-glucopyranoside, 9CI, 8CI; Q421773; alpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI); BRD-K54028654-001-01-8; 1-[(1->4)-alpha-D-glucosyl]n-alpha-D-glucopyranoside; 695EE371-8DF9-4915-942E-8B5EA4C7CF09; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol
DIG Function
Complexing agent; Diluent; Flavoring agent; Humectant; Lyophilization aid; Viscosity-controlling agent
PubChem CID
7427
Formula
C12H22O11
Canonical SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey
HDTRYLNUVZCQOY-LIZSDCNHSA-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=7427"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 342.3 Topological Polar Surface Area 190
XlogP -4.2 Complexity 348
Heavy Atom Count 23 Rotatable Bond Count 4
Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 11
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Breast cancer MCF7 cells (MCF7) 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 = 97560 nM (estimated based on the structural similarity with CHEMBL4539030 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.94
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0031
References
1 Novel natural compounds from endophytic fungi with anticancer activity. Eur J Med Chem. 2018 Aug 5; 156:316-343.

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