(3S,4S)-3,4-DIHYDROXY-2,2-DIMETHYL-6-OXO-3,4-DIHYDRO-2H,6H-1,5-DIOXA-TRIPHENYLENE-8-CARBOXYLIC ACID ETHYL ESTER

/static/temp/default.svg Search structure
Molecule Category Free-form
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 ODRQBXFJFKUXGM-LPHOPBHVSA-N
Smiles CCOC(=O)C1=CC(=O)Oc2c3[C@H](O)[C@H](O)C(C)(C)Oc3c4ccccc4c12
InChI
InChI=1S/C21H20O7/c1-4-26-20(25)12-9-13(22)27-18-14(12)10-7-5-6-8-11(10)17-15(18)16(23)19(24)21(2,3)28-17/h5-9,16,19,23-24H,4H2,1-3H3/t16-,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O7
Molecular Weight 384.38
AlogP 2.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 102.29
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 100
Rattus norvegicus
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL2298522
PubChem 76335034
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