Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0R3FK)
DIG Name
Lactobionic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
LACTOBIONIC ACID; 96-82-2; 4-O-beta-D-Galactopyranosyl-D-gluconic acid; UNII-65R938S4DV; 4-(beta-D-Galactosido)-D-gluconic acid; CHEBI:55481; 65R938S4DV; MFCD00078147; DSSTox_CID_28787; DSSTox_RID_83056; DSSTox_GSID_48861; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid; (2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanoic acid; maltobionic-acid; CAS-96-82-2; NCGC00016356-01; Prestwick_560; EINECS 202-538-3; C12H22O12; D-Gluconic acid, 4-O-b-D-galactopyranosyl-; Lactobionic acid, purum; Lactobionic acid, 97%; 110638-68-1; Prestwick0_000452; Prestwick1_000452; Prestwick2_000452; Prestwick3_000452; SCHEMBL24870; BSPBio_000524; SPBio_002463; BPBio1_000578; CHEMBL3039602; DTXSID3048861; s190; HMS1569K06; HMS2096K06; AMY32686; HY-N7059; ZINC4215172; 96-82-2, cGMP; Methyl (R)-(-)-2-Chloromandelate; Tox21_113353; s4964; AKOS015896798; AKOS015924795; Tox21_113353_1; CCG-214227; CS-W011829; EBD2197418; Lactobionic acid, cell impermeant agent; NCGC00179532-01; NCGC00179532-03; 4-O-beta-galactopyranosyl-d-gluconic acid; AS-16070; AB0018521; L0005; S-1119; 078L147; Q6138969; D0229170-C0EC-40FC-A777-BF34018EED2A; Lactobionic acid, European Pharmacopoeia (EP) Reference Standard; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanoic acid; 2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid
DIG Function
Antioxidant
PubChem CID
7314
Formula
C12H22O12
Canonical SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O
InChI
1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
InChIKey
JYTUSYBCFIZPBE-AMTLMPIISA-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=7314"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 358.3 Topological Polar Surface Area 218
XlogP -5 Complexity 406
Heavy Atom Count 24 Rotatable Bond Count 8
Hydrogen Bond Donor Count 9 Hydrogen Bond Acceptor Count 12
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Olfactory receptor 51E2 (OR51E2) 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 = 1000 nM (estimated based on the structural similarity with CHEMBL4590792 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.924242424
                    Tested Species Homo sapiens (Human)
                    UniProt ID O51E2_HUMAN
References
1 US patent application no. 20180116992A1, Modulators of Prostate-Specific G-Protein Receptor (PSGR/OR51E2) and Methods of Using Same.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.