D-SACCHARIC ACID 1,4-LACTONE

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Synonyms
Molecule Category Free-form
UNII 7VD5U57BAB
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XECPAIJNBXCOBO-MMPJQOAZSA-N
Smiles O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(=O)O
InChI
InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O7
Molecular Weight 192.12
AlogP -2.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 124.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 48400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 48400 - - 86.2
Homo sapiens
- 48400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1808316
FDA SRS 7VD5U57BAB
PubChem 122306
SureChEMBL SCHEMBL515325
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